SCHEMBL726730

SCHEMBL726730

FC(F)(F)c1nnc2cnccn12

nearest known ligand 0.44

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PDE2A O00408 1/20 0.44
SCN5A Q14524 9/20 0.40
CYP1A2 P05177 6/20 0.38
SCN1A P35498 1/20 0.36
SCN2A Q99250 1/20 0.36
LMNA P02545 1/20 0.36
ALDH1A1 P00352 1/20 0.36
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34

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.

Compoundsimilaritytop predictedshared targets
Hydrochloric Acid SCHEMBL1994198 0.98 PDE2A (0.43) PDE2ASCN5ACYP1A2SCN1ASCN2A
SCHEMBL12196281 0.81 MEN1 (0.36) PDE2ASCN5AMEN1KMT2A
SCHEMBL14956276 0.73 PDE2A (0.39) PDE2ASCN5ACYP1A2ALDH1A1
SCHEMBL750920 0.71 KDM4E (0.50) SCN5ACYP1A2SCN1ASCN2AALDH1A1
SCHEMBL18879057 0.69 RET (0.42) PDE2A
SCHEMBL2978953 0.69 PDE2A (0.38) PDE2ALMNAALDH1A1MEN1KMT2A
SCHEMBL21917175 0.69 PDE2A (0.35) PDE2AALDH1A1MEN1KMT2A
SCHEMBL22323377 0.69 PDE2A (0.35) PDE2A
SCHEMBL21713333 0.67 SCN5A (0.41) SCN5ACYP1A2SCN1ASCN2AALDH1A1
SCHEMBL5935853 0.67 PDE2A (0.34) PDE2ACYP1A2LMNAALDH1A1MEN1

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 89 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-109761988-B Preparation method of sitagliptin serving as medicine for treating diabetes 深圳市第二人民医院 2021-07-23 CN claimed
CN-115976132-A Preparation method of sitagliptin and analogs thereof 浙江永太手心医药科技有限公司 2023-04-18 CN disclosed
CN-115728411-A Method for analyzing genotoxic impurity TTTP-NO in sitagliptin phosphate 乳源东阳光药业有限公司 2023-03-03 CN disclosed
CN-111793012-B Novel sitagliptin intermediate and preparation method thereof 尚科生物医药(上海)有限公司 2022-06-10 CN disclosed
CN-109761988-B Preparation method of sitagliptin serving as medicine for treating diabetes 深圳市第二人民医院 2021-07-23 CN disclosed
US-20210171530-A1 ION CHANNEL MODULATORS PRAXIS PRECISION MEDICINES, INC. 2021-06-10 US disclosed
CN-111793012-A Novel sitagliptin intermediate and preparation method thereof 尚科生物医药(上海)有限公司 2020-10-20 CN disclosed
US-20200206221-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME CORP. (US) 2020-07-02 US disclosed
US-20170348309-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK SHARP & DOHME (US) 2017-12-07 US disclosed
US-20170000749-A1 Methods for Treating Cognitive Disorders Using Inhibitors of Histone Deacetylase FMR LLC 2017-01-05 US disclosed
US-20080207590-A1 Inhibitors of Histone Deacetylase METHYLGENE INC. (CA) 2008-08-28 US disclosed
WO-2008055068-A2 INHIBITORS OF HISTONE DEACETYLASE METHYLGENE INC. (CA) 2008-05-08 WO disclosed
US-20070208010-A1 Fused Triazole Derivatives as Dipeptidyl Peptidase-IV Inhibitors for the Treatment or Prevention of Diabetes MERCK SHARP & DOHME CORP. 2007-09-06 US disclosed
EP-1583534-A4 3-AMINO-4-PHENYLBUTANOIC ACID DERIVATIVES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO INC (US) 2007-08-29 EP disclosed
EP-1412357-B1 BETA-AMINO TETRAHYDROIMIDAZO(1,2-A)PYRAZINES AND TETRAHYDROTRIAZOLO(4,3-A)PYRAZINES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO INC (US) 2006-03-22 EP disclosed
US-20060052382-A1 3-Amino-4-phenylbutanoic acid derivatives as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK & CO., INC. 2006-03-09 US disclosed
EP-1625847-A1 Pharmaceutical composition comprising a tetrahydrotriazolo[4,3-a]pyrazine Merck & Co., Inc. (US) 2006-02-15 EP disclosed
EP-1583534-A1 3-AMINO-4-PHENYLBUTANOIC ACID DERIVATIVES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES Merck & Co., Inc. (US) 2005-10-12 EP disclosed
US-20040167133-A1 Beta-amino tetrahydroimidazo (1, 2-a) pyrazines and tetrahydrotrioazolo (4,3-a) pyrazines as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME LLC 2004-08-26 US disclosed
WO-2004058266-A1 3-AMINO-4-PHENYLBUTANOIC ACID DERIVATIVES AS DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO., INC. (US) 2004-07-15 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (8 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20200206221-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES DPP4, DPP3, DPP7 PDE2A 778/4885SCN5A 1294/4885CYP1A2 1250/4885
US-20060052382-A1 3-Amino-4-phenylbutanoic acid derivatives as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes DPP4, DPP3, DPP7 PDE2A 828/4885SCN5A 1281/4885CYP1A2 1351/4885
US-20040167133-A1 Beta-amino tetrahydroimidazo (1, 2-a) pyrazines and tetrahydrotrioazolo (4,3-a) pyrazines as dipeptidyl peptidase inhibitors for the treatment or prevention of diabetes DPP4, DPP3, DPP7 PDE2A 748/4885SCN5A 536/4885CYP1A2 436/4885
US-20070208010-A1 Fused Triazole Derivatives as Dipeptidyl Peptidase-IV Inhibitors for the Treatment or Prevention of Diabetes DPP4, DPP3, DPP7 PDE2A 671/4885SCN5A 1626/4885CYP1A2 681/4885
US-20080207590-A1 Inhibitors of Histone Deacetylase HDAC1, HDAC5, HDAC11 PDE2A 2119/4885SCN5A 1059/4885CYP1A2 3169/4885
US-20210171530-A1 ION CHANNEL MODULATORS SCN1A, SCN3A, SCN2A PDE2A 1439/4885SCN5A 5/4885CYP1A2 2873/4885
US-20170000749-A1 Methods for Treating Cognitive Disorders Using Inhibitors of Histone Deacetylase HDAC5, KAT2A, HDAC1 PDE2A 1031/4885SCN5A 1886/4885CYP1A2 3844/4885
US-20170348309-A1 BETA-AMINO HETEROCYCLIC DIPEPTIDYL PEPTIDASE INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES DPP4, DPP3, DPP7 PDE2A 778/4885SCN5A 1294/4885CYP1A2 1250/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.