SCHEMBL2117588

SCHEMBL2117588

CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4)s2)cc1C#N

nearest known ligand 0.49

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 17/20 0.49
S1PR3 Q99500 5/20 0.49
XDH P47989 2/20 0.47
KCNH2 Q12809 3/20 0.47
S1PR5 Q9H228 1/20 0.43

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
SCHEMBL2117791 0.95 S1PR1 (0.49) S1PR1S1PR3XDHKCNH2
SCHEMBL2123919 0.88 S1PR1 (0.55) S1PR1S1PR3XDHKCNH2
SCHEMBL2116707 0.87 S1PR1 (0.52) S1PR1S1PR3
SCHEMBL2115561 0.86 S1PR1 (0.53) S1PR1S1PR3XDHKCNH2S1PR5
SCHEMBL2124313 0.85 S1PR1 (0.52) S1PR1S1PR3XDHKCNH2S1PR5
SCHEMBL2115754 0.85 S1PR1 (0.50) S1PR1S1PR3XDH
SCHEMBL2121378 0.83 S1PR1 (0.72) S1PR1S1PR3KCNH2S1PR5
SCHEMBL2122022 0.81 S1PR1 (0.70) S1PR1XDHS1PR5
SCHEMBL2122293 0.81 S1PR1 (0.48) S1PR1S1PR3XDHKCNH2S1PR5
SCHEMBL2124318 0.80 S1PR1 (0.55) S1PR1S1PR3XDHKCNH2S1PR5

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
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
EP-2443110-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING Glaxo Group Limited (GB) 2012-04-25 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-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-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
WO-2010145202-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2010-12-23 WO disclosed
WO-2010145202-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2010-12-23 WO disclosed
WO-2010146105-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2010-12-23 WO disclosed
WO-2010146105-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2010-12-23 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-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS S1PR1, S1PR5, S1PR2 S1PR1 1/4885S1PR3 4/4885XDH 1855/4885
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING S1PR1, S1PR2, S1PR3 S1PR1 1/4885S1PR3 3/4885XDH 4015/4885

“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.