SCHEMBL1734940

SCHEMBL1734940

C=C(C)c1cc(C#N)cc([N+](=O)[O-])c1O

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 3/20 0.50
GPR35 Q9HC97 3/20 0.42
MAOA P21397 3/20 0.41
MAOB P27338 3/20 0.41
GRIN2D O15399 1/20 0.41
GRIN3B O60391 1/20 0.41
GRIN1 Q05586 1/20 0.41
GRIN2A Q12879 1/20 0.41
GRIN2B Q13224 1/20 0.41
GRIN2C Q14957 1/20 0.41
GRIN3A Q8TCU5 1/20 0.41
MAPT P10636 3/20 0.41
KMT2A Q03164 2/20 0.41
TTR P02766 1/20 0.41
ALB P02768 1/20 0.41
CTSB P07858 1/20 0.40
HPGD P15428 2/20 0.39
GAA P10253 1/20 0.39
CCR6 P51684 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39

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
SCHEMBL11075548 0.86 VCAM1 (0.51) VCAM1GPR35MAOAMAOBGRIN2D
SCHEMBL11727517 0.81 VCAM1 (0.53) VCAM1GPR35MAOAMAOBGRIN2D
SCHEMBL1735061 0.81 VCAM1 (0.46) VCAM1GPR35GRIN2DGRIN3BGRIN1
SCHEMBL22897822 0.80 VCAM1 (0.55) VCAM1MAOAMAOBGRIN2DGRIN3B
SCHEMBL29559261 0.80 VCAM1 (0.55) VCAM1MAOAMAOBGRIN2DGRIN3B
SCHEMBL12261039 0.79 VCAM1 (0.47) VCAM1GPR35MAOAMAOBGRIN2D
SCHEMBL3643976 0.79 VCAM1 (0.47) VCAM1GPR35MAOAMAOBGRIN2D
SCHEMBL11062636 0.79 VCAM1 (0.47) VCAM1GPR35MAOAMAOBGRIN2D
SCHEMBL1736238 0.78 GPR35 (0.59) VCAM1GPR35MAOAMAOBGRIN2D
Nitroxinil SCHEMBL31425481 0.78 TTR (0.60) VCAM1GPR35MAOAMAOBGRIN2D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1954287-B2 CETP INHIBITORS MERCK SHARP & DOHME (US) 2016-02-24 EP disclosed
EP-2170058-B1 CETP INHIBITORS DERIVED FROM BENZOXAZOLE ARYLAMIDES MERCK SHARP & DOHME (US) 2013-07-03 EP disclosed
US-8445480-B2 CETP inhibitors derived from benzoxazole arylamides MERCK SHARP & DOHME CORP. (US) 2013-05-21 US disclosed
US-8334290-B2 CETP inhibitors MERCK SHARP & DOHME CORP. (US) 2012-12-18 US disclosed
EP-1954287-B1 CETP INHIBITORS MERCK SHARP & DOHME (US) 2011-11-16 EP disclosed
US-20110262658-A1 PROCESS AND DEVICE FOR TREATING THE COATING OF THERMOPLASTIC RESIN CONTAINERS ZOPPAS MATTEO 2011-10-27 US disclosed
US-20100298288-A1 CETP INHIBITORS DERIVED FROM BENZOXAZOLE ARYLAMIDES MERCK & CO., INC (US) 2010-11-25 US disclosed
EP-2170058-A1 CETP INHIBITORS DERIVED FROM BENZOXAZOLE ARYLAMIDES Merck Sharp & Dohme Corp. (US) 2010-04-07 EP disclosed
US-20090264405-A1 Cetp Inhibitors MERCK SHARP & DOHME LLC 2009-10-22 US disclosed
WO-2008156715-A1 CETP INHIBITORS DERIVED FROM BENZOXAZOLE ARYLAMIDES MERCK & CO., INC. (US) 2008-12-24 WO disclosed
EP-1954287-A2 CETP INHIBITORS Merck & Co., Inc. (US) 2008-08-13 EP disclosed
WO-2007070173-A2 CETP INHIBITORS MERCK & CO., INC. (US) 2007-06-21 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 (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-20090264405-A1 Cetp Inhibitors CETP, APOB, PCSK9 VCAM1 747/4885GPR35 1627/4885MAOA 3304/4885
US-20100298288-A1 CETP INHIBITORS DERIVED FROM BENZOXAZOLE ARYLAMIDES CETP, APOB, MTTP VCAM1 1503/4885GPR35 1111/4885MAOA 859/4885

“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.