SCHEMBL393689

SCHEMBL393689

COC(=O)C(Cc1ccccc1)c1nc(-c2ccc(C#N)cc2)c[nH]1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 1/20 0.41
HDAC8 Q9BY41 1/20 0.39
TACR3 P29371 1/20 0.39
CXCR2 P25025 1/20 0.39
ANPEP P15144 3/20 0.38
CTSG P08311 1/20 0.38
CMA1 P23946 1/20 0.38
PIN1 Q13526 1/20 0.38
ABCB1 P08183 1/20 0.38
HPGD P15428 1/20 0.38
ABCG2 Q9UNQ0 1/20 0.38
CTSA P10619 1/20 0.38
F11 P03951 1/20 0.37
KLKB1 P03952 1/20 0.37
TPH1 P17752 1/20 0.37
KDM4E B2RXH2 1/20 0.36
MEN1 O00255 1/20 0.36
GAA P10253 1/20 0.36
MAPT P10636 1/20 0.36
HTT P42858 1/20 0.36

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
SCHEMBL392816 0.89 TACR3 (0.47) TACR3
SCHEMBL392623 0.88 CPA1 (0.41) HDAC8CXCR2ABCB1HPGDABCG2
SCHEMBL392548 0.79 F9 (0.47) HDAC8EP300
SCHEMBL395652 0.79 CTSS (0.47) HPGDF11KLKB1MEN1MAPT
SCHEMBL5517905 0.78 KDM4E (0.47) CTSAF11KLKB1KDM4EMEN1
SCHEMBL392698 0.78 KDM4E (0.47) CTSAF11KLKB1KDM4EMEN1
SCHEMBL4212484 0.78 CXCR2 (0.42) HDAC8CXCR2F11KLKB1TPH1
SCHEMBL17205455 0.77 F11 (0.43) HPGDF11KLKB1KDM4E
Hydrochloric Acid SCHEMBL392947 0.77 CXCR2 (0.41) HDAC8CXCR2F11KLKB1TPH1
SCHEMBL394264 0.76 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 17 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
CN-101006063-B Five-membered heterocycles useful as serine protease inhibitors. BRISTOL MYERS SQUIBB CO 2013-07-17 CN 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
CN-101006063-A Five-membered heterocycles useful as serine protease inhibitors. BRISTOL MYERS SQUIBB CO (US) 2007-07-25 CN 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 AR 3142/4885HDAC8 1022/4885TACR3 1950/4885
US-10112936-B2 Five-membered heterocycles useful as serine protease inhibitors F12, F11, F5 AR 3142/4885HDAC8 1022/4885TACR3 1950/4885
US-20120088758-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 AR 3142/4885HDAC8 1022/4885TACR3 1950/4885
US-20150259297-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 AR 3142/4885HDAC8 1022/4885TACR3 1950/4885
US-20140206706-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 AR 3142/4885HDAC8 1022/4885TACR3 1950/4885
US-20090036438-A1 FIVE-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS F12, F11, F5 AR 3142/4885HDAC8 1022/4885TACR3 1950/4885
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 AR 2687/4885HDAC8 534/4885TACR3 3501/4885

“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.