SCHEMBL404481

SCHEMBL404481

COC(=O)c1ccc(CC(C)C)c(C#N)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 5/20 0.43
ALDH1A1 P00352 4/20 0.43
RORC P51449 3/20 0.41
CA12 O43570 2/20 0.41
CA1 P00915 2/20 0.41
CA2 P00918 2/20 0.41
CA7 P43166 2/20 0.41
CA9 Q16790 2/20 0.41
CA14 Q9ULX7 2/20 0.41
XDH P47989 1/20 0.41
LMNA P02545 3/20 0.39
MAPT P10636 3/20 0.39
HPGD P15428 2/20 0.39
HSD17B10 Q99714 2/20 0.39
GLA P06280 1/20 0.39
GAA P10253 1/20 0.39
CASP1 P29466 1/20 0.39
CASP7 P55210 1/20 0.39
ATM Q13315 1/20 0.39
DPP4 P27487 2/20 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
SCHEMBL4719671 0.86 CA12 (0.47) KDM4EALDH1A1RORCCA12CA1
SCHEMBL2475565 0.85 CA1 (0.44) KDM4EALDH1A1CA12CA1CA2
SCHEMBL3582458 0.85 CA1 (0.46) KDM4EALDH1A1CA12CA1CA2
SCHEMBL6052114 0.84 RORC (0.41) ALDH1A1RORCMAPTHPGDS1PR1
SCHEMBL403728 0.84 ALDH1A1 (0.48) ALDH1A1RORCXDHHPGDS1PR1
SCHEMBL18973195 0.84 CA12 (0.45) KDM4EALDH1A1CA12CA1CA2
SCHEMBL22664406 0.81 RORC (0.60) RORCXDHHPGDS1PR1
SCHEMBL30340079 0.81 ATM (0.45) KDM4EALDH1A1CA12CA1CA2
SCHEMBL2538454 0.79 ALDH1A1 (0.47) KDM4EALDH1A1CA12CA1CA2
SCHEMBL18973312 0.79 RAB9A (0.48) KDM4EALDH1A1RORCCA12CA1

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 39 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
US-20100113528-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED 2010-05-06 US disclosed
US-20100113528-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED 2010-05-06 US disclosed
US-20100113528-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED 2010-05-06 US disclosed
US-20100113796-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR GLAXO GROUP LIMITED 2010-05-06 US disclosed
EP-2137181-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS Glaxo Group Limited (GB) 2009-12-30 EP disclosed
EP-2091949-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS Glaxo Group Limited (GB) 2009-08-26 EP disclosed
WO-2008128951-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED (GB) 2008-10-30 WO disclosed
WO-2008128951-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED (GB) 2008-10-30 WO 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

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-20100113796-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR S1PR1, S1PR3, S1PR2 KDM4E 3298/4885ALDH1A1 1154/4885RORC 396/4885
US-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS S1PR1, S1PR5, S1PR2 KDM4E 4154/4885ALDH1A1 1412/4885RORC 196/4885
US-20100113528-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS S1PR1, S1PR3, S1PR2 KDM4E 3695/4885ALDH1A1 2029/4885RORC 269/4885

“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.