SCHEMBL392301

SCHEMBL392301

COC(=O)C1CSC(c2c[nH]c([C@H](Cc3ccccc3)C(=O)OC(C)(C)C)n2)=N1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.37
TDP1 Q9NUW8 4/20 0.37
POLB P06746 4/20 0.37
ITGA4 P13612 1/20 0.35
ITGB7 P26010 1/20 0.35
KLK5 Q9Y337 1/20 0.34
NPSR1 Q6W5P4 5/20 0.34
ATM Q13315 1/20 0.34
MLYCD O95822 1/20 0.34
ALDH1A1 P00352 1/20 0.34
RECQL P46063 1/20 0.34
PAX8 Q06710 1/20 0.34
MAPK1 P28482 2/20 0.33
HCRTR1 O43613 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
GPR55 Q9Y2T6 1/20 0.33
GAA P10253 1/20 0.33
KDM4E B2RXH2 1/20 0.33

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
SCHEMBL393088 0.76 HPGDS (0.41) MAPTTDP1POLBITGA4ITGB7
SCHEMBL393372 0.76 MAPT (0.40) MAPTTDP1POLBITGA4ITGB7
SCHEMBL393922 0.73 MAPT (0.40) MAPTTDP1POLBITGA4ITGB7
SCHEMBL392816 0.71 TACR3 (0.47) POLBATMALDH1A1
SCHEMBL393689 0.66 AR (0.41) MAPTMEN1KMT2AGAAKDM4E
SCHEMBL5914836 0.66 HTR2B (0.41) MAPTALDH1A1RECQLMAPK1
SCHEMBL394603 0.64 PTPRB (0.52) MAPTKLK5NPSR1ATMALDH1A1
SCHEMBL394602 0.64 PTPRB (0.52) MAPTKLK5NPSR1ATMALDH1A1
SCHEMBL17205455 0.62 F11 (0.43) ALDH1A1KDM4E
SCHEMBL394264 0.62 CPA1 (0.49)

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 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10112936-B2 Five-membered heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2018-10-30 US disclosed
US-20170166560-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-06-15 US disclosed
EP-1773786-B1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-04-26 EP disclosed
US-9617224-B2 Five-membered heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-04-11 US disclosed
US-20150259297-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-09-17 US disclosed
US-9079860-B2 Five-membered heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-07-14 US disclosed
US-20140206706-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-07-24 US disclosed
US-8716492-B2 Five-membered heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-05-06 US disclosed
US-20120088758-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-04-12 US disclosed
US-8101778-B2 Five-membered heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-01-24 US disclosed
US-20090036438-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-02-05 US disclosed
US-7453002-B2 thrombotic or an inflammatory disorders; improved factor XIa and/or plasma kallikrein inhibitory activity and selectivity, dosage requirment, costs or feasibility, side effect reduction; 4-(aminomethyl)-N-[2-phenyl-1-(4-pyridin-2-yl-1H-imidazol-2-yl)ethyl]-trans-cyclohexanecarboxamide BRISTOL-MYERS SQUIBB COMPANY (US) 2008-11-18 US disclosed
EP-1773786-A2 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS Bristol-Myers Squibb Company (US) 2007-04-18 EP disclosed
WO-2005123050-A2 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-12-29 WO disclosed
US-20050282805-A1 thrombotic or an inflammatory disorders; improved factor XIa and/or plasma kallikrein inhibitory activity and selectivity, dosage requirment, costs or feasibility, side effect reduction; 4-(aminomethyl)-N-[2-phenyl-1-(4-pyridin-2-yl-1H-imidazol-2-yl)ethyl]-trans-cyclohexanecarboxamide BRISTOL-MYERS SQUIBB COMPANY 2005-12-22 US 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 (7 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-20170166560-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 MAPT 4157/4885TDP1 2995/4885POLB 4667/4885
US-10112936-B2 Five-membered heterocycles useful as serine protease inhibitors F12, F11, F5 MAPT 4157/4885TDP1 2995/4885POLB 4667/4885
US-20120088758-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 MAPT 4157/4885TDP1 2995/4885POLB 4667/4885
US-20150259297-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 MAPT 4157/4885TDP1 2995/4885POLB 4667/4885
US-20140206706-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 MAPT 4157/4885TDP1 2995/4885POLB 4667/4885
US-20090036438-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 MAPT 4157/4885TDP1 2995/4885POLB 4667/4885
US-20050282805-A1 thrombotic or an inflammatory disorders; improved factor XIa and/or plasma kallikrein inhibitory activity and selectivity, dosage requirment, costs or feasibility, side effect reduction; 4-(aminomethyl)-N-[2-phenyl-1-(4-pyridin-2-yl-1H-imidazol-2-yl)ethyl]-trans-cyclohexanecarboxamide F11, TFPI, F12 MAPT 3851/4885TDP1 3310/4885POLB 4706/4885

“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.