SCHEMBL22077026

CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(N)=O

nearest known ligand 0.66

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	CALCR	P30988	3/20	0.59

▸	CRHR1	P34998	1/20	0.57

▸	CRHR2	Q13324	1/20	0.57

▸	TFPI	P10646	4/20	0.57

▸	KEAP1	Q14145	1/20	0.56

▸	PTH1R	Q03431	1/20	0.56

▸	KDM1A	O60341	2/20	0.56

▸	MAOB	P27338	1/20	0.54

▸	KDM5A	P29375	1/20	0.54

▸	KDM1B	Q8NB78	1/20	0.54

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compound	similarity	top predicted	shared targets
SCHEMBL20639320	1.00	CALCR (0.59)	CALCRCRHR1CRHR2TFPIKEAP1
SCHEMBL30495646	0.89	CALCR (0.65)	CALCRCRHR1CRHR2TFPI
SCHEMBL31332191	0.89	F2 (0.58)	CALCRCRHR1CRHR2KEAP1
SCHEMBL30432528	0.88	CALCR (0.68)	CALCRCRHR1CRHR2TFPIKEAP1
SCHEMBL30186415	0.87	CALCR (0.56)	CALCRCRHR1CRHR2TFPI
SCHEMBL31031539	0.87	CALCR (0.63)	CALCRCRHR1CRHR2TFPIKEAP1
SCHEMBL11652679	0.86	CALCR (0.65)	CALCRCRHR1CRHR2
SCHEMBL11651841	0.86	CALCR (0.65)	CALCRCRHR1CRHR2
SCHEMBL11667794	0.86	CALCR (0.64)	CALCRCRHR1CRHR2TFPI
SCHEMBL30883253	0.86	CALCR (0.63)	CALCRTFPIKDM1A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-20200187851-A1	PERIODONTAL DISEASE STRATIFICATION AND USES THEREOF	THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL	2020-06-18	—	—	US	claimed
US-20200187851-A1	PERIODONTAL DISEASE STRATIFICATION AND USES THEREOF	THE UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL	2020-06-18	—	—	US	disclosed