SCHEMBL665809

SCHEMBL665809

COC(=O)CC(NC(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP26A1 O43174 1/20 0.49
MAPT P10636 3/20 0.48
SMN1; SMN2 Q16637 2/20 0.48
ALOX5 P09917 1/20 0.48
NPC1 O15118 1/20 0.48
RAB9A P51151 1/20 0.48
ALDH1A1 P00352 4/20 0.47
KDM4E B2RXH2 2/20 0.47
LMNA P02545 2/20 0.47
L3MBTL1 Q9Y468 3/20 0.47
HPGD P15428 1/20 0.47
HTT P42858 2/20 0.46
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
AURKA O14965 1/20 0.43
RPS6KB1 P23443 1/20 0.43
NR3C2 P08235 1/20 0.42

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
SCHEMBL16306938 0.90 LMNA (0.58) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL667434 0.90 MEN1 (0.48) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL9848816 0.90 CYP26A1 (0.60) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL1374453 0.90 CYP26A1 (0.60) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL16199337 0.90 CYP26A1 (0.60) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL9848801 0.87 MAPT (0.54) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL6676599 0.87 MAPT (0.51) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL31226878 0.87 MAPT (0.54) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL9848805 0.87 MAPT (0.54) CYP26A1MAPTSMN1; SMN2ALOX5NPC1
SCHEMBL9848797 0.87 MAPT (0.54) CYP26A1MAPTSMN1; SMN2ALOX5NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9040560-B2 Amino azaheterocyclic carboxamides MERCK PATENT GMBH (DE) 2015-05-26 US disclosed
US-9040560-B2 Amino azaheterocyclic carboxamides MERCK PATENT GMBH (DE) 2015-05-26 US disclosed
EP-2396307-B1 NOVEL AMINO AZAHETEROCYCLIC CARBOXAMIDES MERCK PATENT GMBH (DE) 2014-10-15 EP disclosed
US-20140107156-A1 Novel Amino Azaheterocyclic Carboxamides MERCK PATENT GMBH (DE) 2014-04-17 US disclosed
US-20140107156-A1 Novel Amino Azaheterocyclic Carboxamides MERCK PATENT GMBH (DE) 2014-04-17 US disclosed
US-8637532-B2 Amino azaheterocyclic carboxamides MERCK PATENT GMBH (DE) 2014-01-28 US disclosed
US-20120046269-A1 Novel Amino Azaheterocyclic Carboxamides MERCK PATENT GMBH (DE) 2012-02-23 US disclosed
US-20120046269-A1 Novel Amino Azaheterocyclic Carboxamides MERCK PATENT GMBH (DE) 2012-02-23 US disclosed
CN-102317269-A Novel amino aza heterocyclic carboxamides MERCK PATENT GMBH 2012-01-11 CN disclosed
EP-2396307-A1 NOVEL AMINO AZAHETEROCYCLIC CARBOXAMIDES Merck Patent GmbH (DE) 2011-12-21 EP disclosed
WO-2010093419-A1 NOVEL AMINO AZAHETEROCYCLIC CARBOXAMIDES MERCK PATENT GMBH (DE) 2010-08-19 WO disclosed
US-5378838-A FOR USE IN HUMANS MERCK & CO., INC. (US) 1995-01-03 US disclosed
WO-1994015924-A1 CHOLECYSTOKININ ANTAGONISTS MERCK & CO., INC. (US) 1994-07-21 WO disclosed
US-5280027-A Quinazoline containing compound IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1994-01-18 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 (2 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-20140107156-A1 Novel Amino Azaheterocyclic Carboxamides AZI2, MKI67, MYC CYP26A1 2307/4885MAPT 4799/4885SMN1; SMN2 3093/4885
US-20120046269-A1 Novel Amino Azaheterocyclic Carboxamides AZI2, MKI67, MYC CYP26A1 2307/4885MAPT 4799/4885SMN1; SMN2 3093/4885

“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.