SCHEMBL403728

SCHEMBL403728

CC(C)Cc1ccc(C(=O)O)cc1C#N

nearest known ligand 0.59

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.48
HPGD P15428 1/20 0.48
S1PR1 P21453 4/20 0.43
XDH P47989 2/20 0.42
ACE2 Q9BYF1 2/20 0.41
RORC P51449 1/20 0.41

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
SCHEMBL6052114 0.88 RORC (0.41) ALDH1A1HPGDS1PR1RORC
SCHEMBL9635254 0.87 ALDH1A1 (0.48) ALDH1A1HPGDXDHACE2RORC
SCHEMBL404481 0.84 KDM4E (0.43) ALDH1A1HPGDS1PR1XDHRORC
SCHEMBL3586801 0.83 ALDH1A1 (0.56) ALDH1A1HPGD
SCHEMBL6541867 0.82 ALDH1A1 (0.48) ALDH1A1HPGDXDHACE2
SCHEMBL4719671 0.81 CA12 (0.47) ALDH1A1HPGDRORC
SCHEMBL3977562 0.80 ALDH1A1 (0.49) ALDH1A1HPGDACE2
SCHEMBL22664370 0.80 RORC (0.61) S1PR1XDHRORC
SCHEMBL30339997 0.79 ALDH1A1 (0.56) ALDH1A1HPGD
SCHEMBL28343734 0.79 ALDH1A1 (0.47) ALDH1A1HPGDXDH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2563785-A1 COMPOUNDS AS AGONISTS OF S1P1 RECEPTORS Glaxo Group Limited (GB) 2013-03-06 EP disclosed
US-8389508-B2 Heterocyclic compounds GLAXO GROUP LIMITED (GB) 2013-03-05 US disclosed
US-8389508-B2 Heterocyclic compounds GLAXO GROUP LIMITED (GB) 2013-03-05 US disclosed
US-8324254-B2 Oxadiazole substituted indazole derivatives for use as sphingosine 1-phosphate (S1P) agonists GLAXO GROUP LIMITED (GB) 2012-12-04 US disclosed
US-8324254-B2 Oxadiazole substituted indazole derivatives for use as sphingosine 1-phosphate (S1P) agonists GLAXO GROUP LIMITED (GB) 2012-12-04 US disclosed
US-8324254-B2 Oxadiazole substituted indazole derivatives for use as sphingosine 1-phosphate (S1P) agonists GLAXO GROUP LIMITED (GB) 2012-12-04 US disclosed
EP-2206710-B1 Indole derivatives as S1P1 receptor agonists GLAXO GROUP LTD (GB) 2012-07-04 EP disclosed
EP-2206710-B1 Indole derivatives as S1P1 receptor agonists GLAXO GROUP LTD (GB) 2012-07-04 EP disclosed
EP-2443112-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS Glaxo Group Limited (GB) 2012-04-25 EP disclosed
US-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO WELLCOME HOUSE (GB) 2012-04-19 US disclosed
EP-1452528-B1 XANTHINE OXIDASE INHIBITORS NIPPON CHEMIPHAR CO (JP) 2008-08-13 EP disclosed
WO-2008074821-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-06-26 WO disclosed
WO-2008074821-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-06-26 WO disclosed
US-20070265283-A1 Xanthine Oxidase Inhibitor NIPPON CHEMIPHAR CO., LTD. 2007-11-15 US disclosed
US-7253154-B2 Substituted thiazolopyrimidines as xanthine oxidase inhibitors NIPPON CHEMIPHAR CO., LTD. (JP) 2007-08-07 US disclosed
US-7015218-B1 Amide compounds and medicinal use thereof MITSUBISHI PHARMA CORPORATION (JP) 2006-03-21 US disclosed
US-20050090472-A1 Xanthine oxidase inhibitors NIPPON CHEMIPHAR CO., LTD. (JP) 2005-04-28 US disclosed
EP-1176140-B1 AMIDE COMPOUNDS AND MEDICINAL USE THEREOF MITSUBISHI PHARMA CORP (JP) 2004-12-29 EP disclosed
EP-1452528-A1 XANTHINE OXIDASE INHIBITORS NIPPON CHEMIPHAR CO., LTD. (JP) 2004-09-01 EP disclosed
EP-1176140-A1 AMIDE COMPOUNDS AND MEDICINAL USE THEREOF Mitsubishi Pharma Corporation (JP) 2002-01-30 EP 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 (3 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-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS S1PR1, S1PR5, S1PR2 ALDH1A1 1412/4885HPGD 1171/4885S1PR1 1/4885
US-20050090472-A1 Xanthine oxidase inhibitors XDH, CBR1, NOX1 ALDH1A1 706/4885HPGD 621/4885S1PR1 3581/4885
US-20070265283-A1 Xanthine Oxidase Inhibitor XDH, CBR1, NOX1 ALDH1A1 671/4885HPGD 644/4885S1PR1 3598/4885

“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.