CTRB2

Summary

CTRB2 (chymotrypsinogen B2, HGNC:2522) is a protein-coding gene on chromosome 16q23.1, encoding Chymotrypsinogen B2 (Q6GPI1).

This gene encodes a member of the serine protease family of enzymes and forms a principal precursor of the pancreatic proteolytic enzymes. The encoded preproprotein is synthesized in the acinar cells of the pancreas and secreted into the small intestine where it undergoes proteolytic activation to generate a functional enzyme. This CTRB2 gene is located head-to-head with the related CTRB1 gene. Some human populations have an alternate haplotype which inverts a 16.6 Kb region containing portions of intron 1, exon 1, and the upstream sequence of the CTRB1 and CTRB2 genes. In this inversion haplotype exon 1 and flanking sequence is swapped in CTRB1 and CTRB2. This inversion is associated with differential gene expression and increased risk for chronic pancreatitis. The GRCh38 assembly represents the minor allele for SNP rs8048956 of the CTRB1 gene. SNP rs8048956 is diagnostic for this inversion.

Source: NCBI Gene 440387 — RefSeq curated summary.

At a glance

• GWAS associations: 17
• Clinical variants (ClinVar): 46 total
• Druggable target: yes — 1 molecules with ChEMBL bioactivity
• MANE Select transcript: NM_001025200

Identifiers

Gene identifiers

Field	Value
HGNC ID	HGNC:2522
Approved symbol	CTRB2
Name	chymotrypsinogen B2
Location	16q23.1
Locus type	gene with protein product
Status	Approved
Ensembl gene	ENSG00000168928
Ensembl biotype	protein_coding
OMIM	619620
Entrez	440387

Gene structure

Transcript identifiers

Ensembl transcripts: 6 — 4 protein_coding, 2 retained_intron

ENST00000303037, ENST00000481611, ENST00000562106, ENST00000562387, ENST00000565656, ENST00000567767

RefSeq mRNA: 1 — MANE Select: NM_001025200 NM_001025200

CCDS: CCDS32489

Canonical transcript exons

ENST00000303037 — 7 exons

Exon	Start	End
ENSE00002475992	75205913	75205992
ENSE00002502325	75206090	75206193
ENSE00002507245	75205742	75205820
ENSE00002620571	75207090	75207161
ENSE00003555472	75204773	75204906
ENSE00003628774	75205333	75205513
ENSE00003634869	75204103	75204322

Expression profiles

Bgee: expression breadth ubiquitous, 119 present calls, max score 99.99.

FANTOM5 (CAGE): breadth tissue_specific, TPM avg 173.6375 / max 298398.9260, expressed in 30 samples.

FANTOM5 promoters (5 alternative TSS)

Promoter ID	TPM avg	Samples expressed
158140	173.6375	30
155022	58.6852	25
155020	1.0510	8
155021	0.7996	4
155019	0.0285	3

Top tissues by expression

133 total, by Bgee expression score (0-100, higher = more expressed):

Tissue	Anatomy ID	Expression score	Quality
body of pancreas	UBERON:0001150	99.99	gold quality
pancreas	UBERON:0001264	99.77	gold quality
islet of Langerhans	UBERON:0000006	99.35	gold quality
primordial germ cell in gonad	CL:0000670 ∩ UBERON:0000991	95.70	gold quality
fundus of stomach	UBERON:0001160	84.89	gold quality
right coronary artery	UBERON:0001625	83.32	gold quality
duodenum	UBERON:0002114	83.30	gold quality
ectocervix	UBERON:0012249	81.33	gold quality
left uterine tube	UBERON:0001303	79.63	gold quality
placenta	UBERON:0001987	79.21	gold quality
endocervix	UBERON:0000458	79.17	gold quality
right lobe of liver	UBERON:0001114	78.32	gold quality
right uterine tube	UBERON:0001302	78.08	gold quality
right adrenal gland	UBERON:0001233	77.95	gold quality
lower esophagus mucosa	UBERON:0035834	77.84	gold quality
descending thoracic aorta	UBERON:0002345	77.14	gold quality
right adrenal gland cortex	UBERON:0035827	76.26	gold quality
spleen	UBERON:0002106	76.08	gold quality
metanephros cortex	UBERON:0010533	75.94	gold quality
body of stomach	UBERON:0001161	75.23	gold quality
left adrenal gland	UBERON:0001234	74.81	gold quality
mucosa of stomach	UBERON:0001199	73.84	gold quality
left adrenal gland cortex	UBERON:0035825	73.29	gold quality
thoracic aorta	UBERON:0001515	73.02	gold quality
ascending aorta	UBERON:0001496	72.38	gold quality
right ovary	UBERON:0002118	72.31	gold quality
uterine cervix	UBERON:0000002	71.83	gold quality
transverse colon	UBERON:0001157	71.29	gold quality
left ovary	UBERON:0002119	71.05	gold quality
pituitary gland	UBERON:0000007	70.95	gold quality

Single-cell (SCXA)

Detected in 6 experiment(s), a significant marker in 6.

Experiment	Marker?	Max mean expression
E-GEOD-81547	yes	41868.57
E-MTAB-5061	yes	7214.73
E-ENAD-27	yes	5859.62
E-GEOD-83139	yes	2115.04
E-HCAD-31	yes	6.08
E-ANND-3	no	0.00

Regulation

Is transcription factor: no

Literature-anchored findings (GeneRIF, showing 4)

• An inversion in the CTRB1-CTRB2 locus modifies risk for Alcoholic and Non-alcoholic Chronic Pancreatitis indicating that common pathomechanisms are involved in these inflammatory disorders. (PMID:28754779)
• Sequencing of the complex CTRB1-CTRB2 locus in chronic pancreatitis. (PMID:33036922)
• A 584 bp deletion in CTRB2 inhibits chymotrypsin B2 activity and secretion and confers risk of pancreatic cancer. (PMID:34559995)
• Arg236 in human chymotrypsin B2 (CTRB2) is a key determinant of high enzyme activity, trypsinogen degradation capacity, and protection against pancreatitis. (PMID:35934298)

Cross-species orthologs

6 orthologs

Organism	Symbol	Gene ID
danio_rerio	ctrb.3	ENSDARG00000039730
danio_rerio	ctrb.1	ENSDARG00000090428
danio_rerio	ctrb.2	ENSDARG00000093844
mus_musculus	Ctrb1	ENSMUSG00000031957
rattus_norvegicus	Ctrb1	ENSRNOG00000019068
drosophila_melanogaster	CG11912	FBGN0031248

Paralogs (2): CTRC (ENSG00000162438), CTRB1 (ENSG00000168925)

Protein

Protein identifiers

Chymotrypsinogen B2 — Q6GPI1 (reviewed: Q6GPI1)

All UniProt accessions (4): Q6GPI1, H3BMY1, H3BP92, H3BTQ4

UniProt curated annotations — full annotation on UniProt →

Subcellular location. Secreted. Extracellular space.

Similarity. Belongs to the peptidase S1 family.

RefSeq proteins (1): NP_001020371* (*=MANE)

Domains & families (InterPro)

ID	Name	Type
IPR001254	Trypsin_dom	Domain
IPR001314	Peptidase_S1A	Family
IPR009003	Peptidase_S1_PA	Homologous_superfamily
IPR018114	TRYPSIN_HIS	Active_site
IPR033116	TRYPSIN_SER	Active_site
IPR043504

Pfam: PF00089

UniProt features (17 total): disulfide bond 5, chain 4, active site 3, sequence conflict 2, signal peptide 1, sequence variant 1, domain 1

Structure

Experimental structures (PDB)

0 structures.

Predicted structure (AlphaFold)

Model	pLDDT	Fraction very-high
AF-Q6GPI1-F1	91.79	0.82

Functional residue map

Curated UniProt residues grouped by drug-discovery relevance — catalytic, ligand-binding, modification, and mutation-validated positions. Source: UniProtKB sequence features.

Catalytic / active sites (3): 75 (charge relay system); 120 (charge relay system); 213 (charge relay system)

Disulfide bonds (5): 60–76, 154–219, 186–200, 209–238, 19–140

Function

Pathways and Gene Ontology

Reactome pathways

2 pathways

ID	Pathway
R-HSA-1592389	Activation of Matrix Metalloproteinases
R-HSA-9758881	Uptake of dietary cobalamins into enterocytes

MSigDB gene sets: 42 (showing top): GOBP_DIGESTION, GOBP_PROTEOLYSIS, GOMF_PEPTIDASE_ACTIVITY, REACTOME_METABOLISM_OF_VITAMINS_AND_COFACTORS, YOSHIMURA_MAPK8_TARGETS_UP, MOREAUX_MULTIPLE_MYELOMA_BY_TACI_UP, REACTOME_ACTIVATION_OF_MATRIX_METALLOPROTEINASES, REACTOME_COBALAMIN_CBL_VITAMIN_B12_TRANSPORT_AND_METABOLISM, REACTOME_METABOLISM_OF_WATER_SOLUBLE_VITAMINS_AND_COFACTORS, chr16q23, CTIP_DN.V1_UP, ALK_DN.V1_UP, GSE10325_BCELL_VS_LUPUS_BCELL_UP, GSE1460_DP_VS_CD4_THYMOCYTE_DN, GSE1460_CD4_THYMOCYTE_VS_NAIVE_CD4_TCELL_CORD_BLOOD_DN

GO Biological Process (2): proteolysis (GO:0006508), digestion (GO:0007586)

GO Molecular Function (4): serine-type endopeptidase activity (GO:0004252), peptidase activity (GO:0008233), serine-type peptidase activity (GO:0008236), hydrolase activity (GO:0016787)

GO Cellular Component (1): extracellular region (GO:0005576)

Reactome top-level categories

Rollup of top-2 pathways:

Category	Pathways
Degradation of the extracellular matrix	1
Cobalamin (Cbl, vitamin B12) transport and metabolism	1

GO top-level categories

Rollup of top GO terms by namespace:

Category	Terms
protein metabolic process	1
multicellular organismal process	1
endopeptidase activity	1
serine-type peptidase activity	1
hydrolase activity	1
catalytic activity, acting on a protein	1
peptidase activity	1
serine hydrolase activity	1
catalytic activity	1
cellular anatomical structure	1

Protein interactions and networks

STRING

2186 interactions, top by confidence (×1000):

Protein A	Protein B	Partner UniProt	Score
CTRB2	SERPINA3	P01011	971
CTRB2	SERPINA1	P01009	958
CTRB2	SPINK1	P00995	867
CTRB2	A2M	P01023	847
CTRB2	AMY2A	P04746	844
CTRB2	AMY1B	P04745	835
CTRB2	AMY2B	P19961	834
CTRB2	ALB	P02768	823
CTRB2	PZP	P20742	822
CTRB2	A2ML1	A8K2U0	808
CTRB2	SLPI	P03973	795
CTRB2	GBA1	P04062	774
CTRB2	DNAJC1	Q96KC8	767
CTRB2	PNLIP	P16233	749
CTRB2	INS	P01308	735
CTRB2	MB	P02144	735

IntAct

2 interactions, top by confidence:

A	B	Type	Score
CTRB2	CTRB1	psi-mi:“MI:0915”(physical association)	0.400

BioGRID (2): CTRB1 (Affinity Capture-MS), CTRB2 (Affinity Capture-RNA)

ESM2 similar proteins: A6NIE9, O35164, O43240, P00746, P00770, P03953, P05981, P06870, P07288, P09582, P12323, P15944, P20151, P20160, P20231, P21845, P22457, P32038, P35034, P49862, P50343, P51124, P51779, P69526, P80015, Q00356, Q03238, Q05511, Q07276, Q14B24, Q15661, Q28773, Q3T0A3, Q3UP87, Q571E5, Q5R5E8, Q6GPI1, Q6IE59, Q7JIG6, Q80WM7

Diamond homologs: A0A182C2Z2, B8V7S0, O08762, O60235, P00747, P00760, P00762, P00765, P00766, P00767, P00774, P03951, P03952, P04070, P04813, P05981, P06867, P06871, P06872, P07146, P07338, P07477, P08217, P08426, P08519, P12545, P14272, P15944, P17538, P19799, P20231, P20918, P26262, P27435, P29786, P35033, P40313, P47796, P50342, P56677

SIGNOR signaling

0 interactions.

Disease & clinical

Clinical variants and AI predictions

ClinVar

46 variants total. Per-class counts are floors (≥ shown; pagination cap):

Classification	Count (floor)
Pathogenic	0
Likely pathogenic	0
Uncertain significance	44
Likely benign	2
Benign	0

Top pathogenic / likely-pathogenic (0)

SpliceAI

757 predictions. Top by Δscore:

Variant	Effect	Δscore
16:75204767:CCTCA:C	donor_loss	1.0000
16:75204768:CTCAC:C	donor_loss	1.0000
16:75204771:A:AC	donor_gain	1.0000
16:75204771:ACC:A	donor_loss	1.0000
16:75204772:C:A	donor_loss	1.0000
16:75204772:C:CC	donor_gain	1.0000
16:75204772:CCATG:C	donor_gain	1.0000
16:75204902:GTTGG:G	acceptor_gain	1.0000
16:75204903:TTGG:T	acceptor_gain	1.0000
16:75204904:TGG:T	acceptor_gain	1.0000
16:75204905:GG:G	acceptor_gain	1.0000
16:75204905:GGC:G	acceptor_loss	1.0000
16:75204907:C:CA	acceptor_loss	1.0000
16:75204907:C:CC	acceptor_gain	1.0000
16:75205328:CTCAC:C	donor_loss	1.0000
16:75205329:TCA:T	donor_loss	1.0000
16:75205330:CAC:C	donor_loss	1.0000
16:75205331:A:AC	donor_gain	1.0000
16:75205332:C:CC	donor_gain	1.0000
16:75205339:A:AC	donor_gain	1.0000
16:75205340:C:CC	donor_gain	1.0000
16:75205349:G:A	donor_gain	1.0000
16:75205511:GACC:G	acceptor_loss	1.0000
16:75205512:ACCT:A	acceptor_loss	1.0000
16:75205514:C:CC	acceptor_gain	1.0000
16:75205514:C:CG	acceptor_loss	1.0000
16:75205520:G:C	acceptor_gain	1.0000
16:75205738:GTAC:G	donor_loss	1.0000
16:75205739:TAC:T	donor_loss	1.0000
16:75205741:C:CG	donor_loss	1.0000

AlphaMissense

1709 scored. Top likely-pathogenic:

Variant	Protein change	am_pathogenicity
16:75205352:C:A	W159C	0.998
16:75205352:C:G	W159C	0.998
16:75205470:T:A	D120V	0.995
16:75205470:T:G	D120A	0.995
16:75204804:C:G	C200S	0.994
16:75204805:A:T	C200S	0.994
16:75206105:C:A	W47C	0.994
16:75206105:C:G	W47C	0.994
16:75204318:T:A	D212V	0.993
16:75204804:C:T	C200Y	0.993
16:75205354:A:G	W159R	0.993
16:75205354:A:T	W159R	0.993
16:75205471:C:G	D120H	0.993
16:75205970:C:T	C60Y	0.993
16:75206107:A:G	W47R	0.993
16:75206107:A:T	W47R	0.993
16:75204318:T:G	D212A	0.992
16:75204846:C:G	C186S	0.992
16:75204847:A:T	C186S	0.992
16:75205351:C:A	G160C	0.992
16:75205469:G:C	D120E	0.992
16:75205469:G:T	D120E	0.992
16:75205493:G:C	F112L	0.992
16:75205493:G:T	F112L	0.992
16:75205495:A:G	F112L	0.992
16:75206098:A:G	S50P	0.992
16:75204803:A:C	C200W	0.991
16:75205367:A:C	C154W	0.991
16:75204317:G:C	D212E	0.990
16:75204317:G:T	D212E	0.990

dbSNP variants (sampled 300 via entrez): RS1000012029 (16:75206239 C>G), RS1000043253 (16:75205999 G>A,T), RS1000089786 (16:75221789 A>G), RS1000463830 (16:75219670 T>C), RS1000649772 (16:75203954 T>A,C), RS1000715297 (16:75209061 C>G), RS1000927968 (16:75222511 T>G), RS1001457207 (16:75206662 T>C), RS1001665440 (16:75208228 A>G), RS1001748007 (16:75219999 GTTTTGGTTTT>G), RS1001971380 (16:75221546 G>C), RS1002122587 (16:75217517 C>A,T), RS1002232425 (16:75204657 C>T), RS1002461663 (16:75204932 C>A), RS1002476655 (16:75218038 T>C,G)

Disease associations

OMIM: gene MIM:619620 | disease phenotypes:

GenCC curated gene-disease

Mondo (0):

Orphanet (0):

HPO phenotypes

0 total (0 of 0 shown, HPO-id order):

GWAS associations

17 associations (top):

Study	Trait	p-value
GCST002553_10	Pancreatic cancer	1.000000e-10
GCST003219_12	Advanced age-related macular degeneration	5.000000e-12
GCST004567_105	Waist-to-hip ratio adjusted for BMI (joint analysis for main effect and physical activity interaction)	1.000000e-07
GCST004576_121	Waist-to-hip ratio adjusted for body mass index	3.000000e-08
GCST004860_122	Alcoholic chronic pancreatitis	4.000000e-09
GCST004860_124	Alcoholic chronic pancreatitis	8.000000e-07
GCST004860_129	Alcoholic chronic pancreatitis	8.000000e-07
GCST004860_136	Alcoholic chronic pancreatitis	2.000000e-06
GCST004860_137	Alcoholic chronic pancreatitis	7.000000e-06
GCST004860_154	Alcoholic chronic pancreatitis	1.000000e-07
GCST004860_62	Alcoholic chronic pancreatitis	5.000000e-06
GCST006585_80	Blood protein levels	6.000000e-235
GCST007612_2	Chronic obstructive pulmonary disease or coronary artery disease (pleiotropy)	4.000000e-08
GCST007923_18	Medication use (drugs used in diabetes)	7.000000e-09
GCST007931_74	Medication use (HMG CoA reductase inhibitors)	4.000000e-08
GCST90000025_99	Appendicular lean mass	2.000000e-10
GCST90016669_13	Pancreas volume	8.000000e-15

EFO canonical traits (6, from GWAS)

EFO ID	Trait name
EFO:1001492	atrophic macular degeneration
EFO:0007788	BMI-adjusted waist-hip ratio
EFO:0008002	physical activity measurement
EFO:0009924	Drugs used in diabetes use measurement
EFO:0009932	HMG CoA reductase inhibitor use measurement
EFO:0004980	appendicular lean mass

Drugs & pharmacology

Drug and pharmacology data

Is drug target: yes

ChEMBL targets (1): CHEMBL4523987 (PROTEIN FAMILY)

Molecules with ChEMBL bioactivity

1 molecules (phase ≥1), by development phase (incl. off-target/promiscuous compounds). Patent mentions across the top 20 by phase: 134 (via chembl_molecule»patent_compound — counts attach to the compound, not the gene–compound relationship, so off-target/promiscuous molecules can dominate).

Molecule	Name	Phase	Patents
CHEMBL4112929	MILVEXIAN	3	134

PharmGKB: 1 entry (VIP=true, CPIC=false)

PharmGKB clinical annotations

1 annotations.

Variant	Type	Level	Drugs	Phenotypes
rs7202877	Efficacy	4	sitagliptin;vildagliptin	Diabetes Mellitus;Type 2

Binding affinities (BindingDB)

1 measured of 1 human assays (1 total across all organisms); most potent 1 below. Values come from heterogeneous assays and are not directly comparable.

Ligand	Measure	Value
CHEMBL4439549	KI	16300 nM

ChEMBL bioactivities

14 potent at pChembl≥5 of 17 total, top 14 by pChembl (potency: 10 = 0.1 nM, 6 = 1 µM).

pChembl	Type	Value	Unit	Molecule
9.38	Ki	0.42	nM	CHEMBL4450993
9.06	Ki	0.88	nM	CHEMBL4586444
8.82	Ki	1.5	nM	CHEMBL4469390
7.96	Ki	11	nM	CHEMBL4590739
7.70	Ki	20	nM	CHEMBL4638245
7.46	Ki	35	nM	MILVEXIAN
6.82	Ki	150	nM	CHEMBL4592765
6.48	Ki	330	nM	CHEMBL4560112
6.42	IC50	380	nM	CHEMBL5425314
6.33	Ki	463	nM	CHEMBL4560512
6.17	IC50	670	nM	CHEMBL5397791
6.04	Ki	920	nM	CHEMBL4556207
5.82	Ki	1500	nM	CHEMBL4465306
5.54	Ki	2900	nM	CHEMBL4457132

PubChem BioAssay actives

14 with measured affinity, of 134 total; 14 most potent distinct compounds. Largely complementary to BindingDB; screening values are coarse (µM, 4 dp), so sub-nM hits tie at the floor.

Compound	Assay	Type	Value	Unit
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-34,49-dibenzyl-4-[(2S)-butan-2-yl]-40-(carboxymethyl)-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-28-methyl-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-19-yl]propanoic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	0.0004	uM
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-benzyl-4-[(2S)-butan-2-yl]-40-(carboxymethyl)-34-[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-19-yl]propanoic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	0.0009	uM
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-34,49-dibenzyl-4-[(2S)-butan-2-yl]-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-28-methyl-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	0.0015	uM
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-benzyl-19-(2-carboxyethyl)-40-(carboxymethyl)-34-[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-4-yl]propanoic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	0.0110	uM
methyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate	1657784: Inhibition of human chymotrypsin by spectrophotometry	ki	0.0200	uM
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one	1817717: Binding affinity to human chymotrypsin assessed as inhibition constant using 3-Carbomethoxypropionyl-L-arginyl-Lprolyl-L-tyrosine p-Nitroaniline as substrate measured upto 120 mins by spectrophotometric analysis	ki	0.0350	uM
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-28-(3-amino-3-oxopropyl)-49-benzyl-4-[(2S)-butan-2-yl]-40-(carboxymethyl)-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-19-yl]propanoic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	0.1500	uM
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-28-(3-amino-3-oxopropyl)-49-benzyl-34-(3-carbamimidamidopropyl)-19-(2-carboxyethyl)-40-(carboxymethyl)-25-[(4-chlorophenyl)methyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-4-yl]propanoic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	0.3300	uM
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one	2001900: Inhibition of chymotrypsin (unknown origin)	ic50	0.3800	uM
2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-22-(hydroxymethyl)-19,28-bis[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-34-[(4-phenylphenyl)methyl]-25-propyl-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetamide	1511316: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate by fluorescence based assay	ki	0.4630	uM
[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-2-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone	2001900: Inhibition of chymotrypsin (unknown origin)	ic50	0.6700	uM
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-28-(3-amino-3-oxopropyl)-49-benzyl-34-(3-carbamimidamidopropyl)-19-(2-carboxyethyl)-40-(carboxymethyl)-22-(hydroxymethyl)-25-[(4-nitrophenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-4-yl]propanoic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	0.9200	uM
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-28-(3-amino-3-oxopropyl)-49-benzyl-34-(3-carbamimidamidopropyl)-19-(2-carboxyethyl)-40-(carboxymethyl)-22-(hydroxymethyl)-25-[(4-methylphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-4-yl]propanoic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	1.5000	uM
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-28-(3-amino-3-oxopropyl)-49-benzyl-34-(3-carbamimidamidopropyl)-19-(2-carboxyethyl)-40-(carboxymethyl)-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-4-yl]propanoic acid	1582056: Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs	ki	2.9000	uM

CTD chemical–gene interactions

11 total (human), top 11 by PubMed support.

Chemical	Actions (top 5)	PubMed papers
aristolochic acid I	increases expression	1
pirinixic acid	increases activity, affects binding, decreases expression	1
bisphenol A	increases expression	1
Resveratrol	affects cotreatment, decreases expression	1
Atrazine	increases expression	1
Benzo(a)pyrene	increases methylation	1
Diethylhexyl Phthalate	decreases expression	1
Plant Extracts	affects cotreatment, decreases expression	1
Tobacco Smoke Pollution	increases expression	1
Valproic Acid	increases methylation	1
Aflatoxin B1	increases methylation	1

ChEMBL screening assays

56 unique, capped per target: 30 binding, 24 admet, 1 functional, 1 toxicity

Representative assays (with source publication via chembl_document):

Assay ID	Type	Description	Source paper
CHEMBL4257233	ADMET	Stability of the compound assessed as chymotrypsin (unknown origin)-mediated compound hydrolysis at 250 uM by HPLC analysis	Peptides comprising non-natural amino acids and methods of making and using the same
CHEMBL4307506	Binding	Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate by fluorescence based assay	Iterative Optimization of the Cyclic Peptide SFTI-1 Yields Potent Inhibitors of Neutrophil Proteinase 3. — ACS Med Chem Lett
CHEMBL4495586	Functional	Chymotrypsin inhibition percentage at 10 µM by FRET kind of response from peptide substrate	Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen

Clinical trials (associated diseases)

0 trials via MONDO — disease-level, not drug-specific.