SCHEMBL85896

SCHEMBL85896

Cc1cc(-n2ccccc2=O)ccc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 1/20 0.52
HSD17B10 Q99714 1/20 0.47
MAPT P10636 3/20 0.44
TSHR P16473 3/20 0.43
LMNA P02545 1/20 0.41
RXFP1 Q9HBX9 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.40
ALDH1A1 P00352 1/20 0.40
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
GAA P10253 2/20 0.39
MGAM O43451 1/20 0.39
AMY1A P0DUB6 1/20 0.39
SI P14410 1/20 0.39
MGAM2 Q2M2H8 1/20 0.39
CYP3A4 P08684 1/20 0.39
TP53 P04637 1/20 0.38
ADAMTS5 Q9UNA0 1/20 0.38
HTR6 P50406 1/20 0.38
NPC1 O15118 1/20 0.38

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) HSD17B10MAPTTSHRLMNAALDH1A1
SCHEMBL12680066 0.82 HPGD (0.52) HPGDHSD17B10MAPTTSHRLMNA
SCHEMBL8158260 0.82 MAPT (0.50) HPGDHSD17B10MAPTTSHRLMNA
SCHEMBL85592 0.82 ATM (0.49) HSD17B10MAPTALDH1A1MEN1KMT2A
SCHEMBL8158933 0.82 POLB (0.40) HPGDHSD17B10MAPTTSHRLMNA
SCHEMBL8164439 0.81 ALDH1A1 (0.57) MAPTLMNASMN1; SMN2ALDH1A1KMT2A
SCHEMBL5806805 0.81 HSD17B10 (0.40) HPGDHSD17B10MAPTTSHRLMNA
SCHEMBL13907449 0.79 KMT2A (0.53) HPGDHSD17B10MAPTTSHRSMN1; SMN2
SCHEMBL2957758 0.78 MCHR1 (0.55)
SCHEMBL5624516 0.77 SIRT6 (0.58) MAPTLMNARXFP1ALDH1A1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129373-B2 Carbonyl compounds MERCK PATENT GMBH (DE) 2012-03-06 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-7579346-B2 (R)-2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]4-methylvaleramide, for example; inhibitors of coagulation factor Xa and can be employed for the prophylaxis and/or therapy of thromboembolic diseases and for the treatment of tumors MERCK PATENT GMBH (DE) 2009-08-25 US disclosed
US-7557102-B2 Pyrazolidine-1,2-dicarboxyldiphenylamide derivatives as coagulation factor Xa inhibitors for the treatment of thromboses MERCK PATENT GMBH (DE) 2009-07-07 US disclosed
EP-1720844-B1 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) 2009-04-29 EP disclosed
EP-1562939-B1 CARBOXAMIDES MERCK PATENT GMBH (DE) 2009-01-21 EP disclosed
US-20080081814-A1 Carbonyl Compounds Which Can be Used as Inhibitors of Coagulation Factor Xa CEZANNE BERTRAM 2008-04-03 US disclosed
US-20080003214-A1 Medicaments Comprising Carbonyl Compounds, And The Use Thereof MERCK PATENT GMBH (DE) 2008-01-03 US disclosed
US-20070265259-A1 Proline Derivatives MERCK PATENT GMBH (DE) 2007-11-15 US disclosed
US-7273867-B2 Phenyl derivatives MERCK PATENT GMBH (DE) 2007-09-25 US disclosed
EP-1608645-B1 PYRAZOLIDINE-1,2-DICARBOXYLDIPHENYLAMIDE DERIVATIVES AS COAGULATION FACTOR XA INHIBITORS FOR THE TREATMENT OF THROMBOSES MERCK PATENT GMBH (DE) 2007-05-02 EP disclosed
EP-1351938-B1 PHENYL DERIVATIVES MERCK PATENT GMBH (DE) 2007-04-11 EP 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-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-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-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 (4 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-20070265259-A1 Proline Derivatives F2, XPNPEP1, PRAP1 HPGD 267/4885HSD17B10 2651/4885MAPT 4809/4885
US-20100256131-A1 CARBONYL COMPOUNDS F2, F11, PDHX HPGD 84/4885HSD17B10 1259/4885MAPT 3896/4885
US-20080081814-A1 Carbonyl Compounds Which Can be Used as Inhibitors of Coagulation Factor Xa F2, F11, F12 HPGD 74/4885HSD17B10 1254/4885MAPT 4368/4885
US-20080003214-A1 Medicaments Comprising Carbonyl Compounds, And The Use Thereof F2, PDHX, SDHB HPGD 25/4885HSD17B10 1922/4885MAPT 2660/4885

“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.