SCHEMBL85592

SCHEMBL85592

O=c1ccccn1-c1ccc([N+](=O)[O-])c(F)c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATM Q13315 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
POLB P06746 3/20 0.40
MAPT P10636 4/20 0.38
F10 P00742 8/20 0.37
ALDH1A1 P00352 2/20 0.37
HIF1A Q16665 2/20 0.37
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
HTR6 P50406 1/20 0.35
RAPGEF3 O95398 1/20 0.35
VCAM1 P19320 1/20 0.35
TP53 P04637 1/20 0.35
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
MAPK1 P28482 1/20 0.35
CYP2C19 P33261 1/20 0.35
STAT6 P42226 1/20 0.35

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
SCHEMBL27693543 0.86 CYP3A4 (0.42) TDP1POLBMAPTALDH1A1HIF1A
SCHEMBL8158260 0.82 MAPT (0.50) TDP1POLBMAPTALDH1A1HIF1A
SCHEMBL8158933 0.82 POLB (0.40) TDP1POLBMAPTALDH1A1HIF1A
SCHEMBL85896 0.82 HPGD (0.52) POLBMAPTALDH1A1MEN1KMT2A
SCHEMBL2984950 0.80 TDP1 (0.44) ATMTDP1POLBMAPTALDH1A1
SCHEMBL8164439 0.78 ALDH1A1 (0.57) TDP1MAPTF10ALDH1A1KMT2A
SCHEMBL23296112 0.78 ATM (0.47) ATMTDP1POLBMAPTALDH1A1
SCHEMBL30104800 0.74 F10 (0.43) F10ALDH1A1
SCHEMBL1698958 0.74 F10 (0.40) F10
SCHEMBL92865 0.74 NPC1 (0.54) MAPTF10ALDH1A1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8349873-B2 Factor XA inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2013-01-08 US disclosed
US-20120088795-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2012-04-12 US disclosed
US-8129373-B2 Carbonyl compounds MERCK PATENT GMBH (DE) 2012-03-06 US disclosed
US-8063077-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-11-22 US disclosed
US-20110160196-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2011-06-30 US disclosed
US-20110160196-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2011-06-30 US disclosed
US-20110118244-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-05-19 US disclosed
US-7906516-B2 Carbonyl compounds MERCK PATENT GMBH (DE) 2011-03-15 US disclosed
US-20100256131-A1 CARBONYL COMPOUNDS TSAKLAKIDIS CHRISTOS 2010-10-07 US disclosed
US-20100249117-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2010-09-30 US disclosed
EP-1351938-B1 PHENYL DERIVATIVES MERCK PATENT GMBH (DE) 2007-04-11 EP disclosed
WO-2006069946-A1 SUBSTITUTED PYRROLIDINONES HAVING AN ANTITHROMBOTIC EFFECT, THE PRODUCTION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-07-06 WO disclosed
US-20060142263-A1 NEW SUBSTITUTED PYRROLIDINONES, THEIR MANUFACTURE AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-06-29 US disclosed
WO-2006034789-A1 PROLINE DERIVATIVES MERCK PATENT GMBH (DE) 2006-04-06 WO disclosed
WO-2006034769-A1 CARBONYL COMPOUNDS USABLE AS COAGULATION FACTOR XA INHIBITORS MERCK PATENT GMBH (DE) 2006-04-06 WO disclosed
WO-2006032342-A2 CARBONYL COMPOUND-CONTAINING DRUG AND THE USE THEREOF MERCK PATENT GMBH (DE) 2006-03-30 WO disclosed
WO-2004087646-A2 PYRROLIDINO-1,2-DICARBOXY-1-(PHENYLAMIDE)-2-(4-(3-OXO-MORPHOLINO-4-YL)-PHENYLAMIDE) DERIVATIVES AND RELATED COMPOUNDS FOR USE AS INHIBITORS OF COAGULATION FACTOR XA IN THE TREATMENT OF THROMBO-EMBOLIC DISEASES MERCK PATENT GMBH (DE) 2004-10-14 WO disclosed
WO-2004087696-A1 PYRAZOLIDINE-1,2-DICARBOXYLDIPHENYLAMIDE DERIVATIVES AS COAGULATION FACTOR XA INHIBITORS FOR THE TREATMENT OF THROMBOSES MERCK PATENT GMBH (DE) 2004-10-14 WO disclosed
WO-2004046138-A1 CARBOXAMIDES MERCK PATENT GMBH (DE) 2004-06-03 WO disclosed
WO-2004035039-A1 HETEROCYCLIC AMIDES AND THEIR USE IN TREATING THROMBOEMBOLIC DISEASES AND TUMORS MERCK PATENT GMBH (DE) 2004-04-29 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 (6 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-20110118244-A2 FACTOR XA INHIBITORS TFPI, F12, F11 ATM 3362/4885TDP1 1622/4885POLB 3219/4885
US-20110160196-A1 FACTOR XA INHIBITORS TFPI, F12, F11 ATM 3669/4885TDP1 1486/4885POLB 3419/4885
US-20100256131-A1 CARBONYL COMPOUNDS F2, F11, PDHX ATM 1479/4885TDP1 940/4885POLB 2957/4885
US-20100249117-A1 FACTOR XA INHIBITORS TFPI, F12, F11 ATM 3362/4885TDP1 1622/4885POLB 3219/4885
US-20060142263-A1 NEW SUBSTITUTED PYRROLIDINONES, THEIR MANUFACTURE AND THEIR USE AS MEDICAMENTS PYCR1, OAT, UROD ATM 2498/4885TDP1 359/4885POLB 116/4885
US-20120088795-A1 FACTOR XA INHIBITORS TFPI, F12, F11 ATM 3362/4885TDP1 1622/4885POLB 3219/4885

“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.