SCHEMBL2602128

SCHEMBL2602128

[C-]#[N+]c1cc(-c2ncc(Br)s2)ccc1OC(C)C

nearest known ligand 0.45

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
SNCA P37840 2/20 0.45
S1PR1 P21453 15/20 0.41
S1PR3 Q99500 1/20 0.41
S1PR5 Q9H228 2/20 0.36
CYP2C19 P33261 2/20 0.36
CYP2C9 P11712 1/20 0.36
KCNH2 Q12809 1/20 0.36
XDH P47989 1/20 0.33

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
SCHEMBL12102505 0.82 SNCA (0.49) SNCAS1PR1S1PR3S1PR5CYP2C19
SCHEMBL1293465 0.81 S1PR1 (0.59) SNCAS1PR1S1PR3CYP2C19CYP2C9
SCHEMBL2602123 0.78 PDPK1 (0.41) S1PR1S1PR3
SCHEMBL2619470 0.78 S1PR1 (0.38) S1PR1S1PR3CYP2C9XDH
SCHEMBL1293023 0.78 XDH (0.55) SNCAS1PR1S1PR5CYP2C19CYP2C9
SCHEMBL1293010 0.78 RXRA (0.49) SNCAS1PR1S1PR3S1PR5CYP2C19
SCHEMBL3421493 0.74 S1PR1 (0.43) S1PR1S1PR3S1PR5CYP2C19CYP2C9
SCHEMBL3418444 0.72 S1PR1 (0.49) S1PR1S1PR3S1PR5CYP2C9
SCHEMBL12497223 0.71 SNCA (0.55) SNCACYP2C19CYP2C9
SCHEMBL2619449 0.71 KDM4E (0.37) S1PR1S1PR3S1PR5KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8389508-B2 Heterocyclic compounds GLAXO GROUP LIMITED (GB) 2013-03-05 US disclosed
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
US-20120101136-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1- PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED 2012-04-26 US disclosed
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2012-04-26 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-20110269738-A1 COMPOUNDS GLAXO GROUP LIMITED (GB) 2011-11-03 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 (5 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-20110269738-A1 COMPOUNDS CYP11B2, CYP11B1, GPR119 SNCA 230/4885S1PR1 1075/4885S1PR3 1079/4885
US-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS S1PR1, S1PR5, S1PR2 SNCA 2225/4885S1PR1 1/4885S1PR3 4/4885
US-20120101136-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1- PHOSPHATE RECEPTOR AGONISTS S1PR1, S1PR5, S1PR3 SNCA 1664/4885S1PR1 1/4885S1PR3 3/4885
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS S1PR1, S1PR5, S1PR3 SNCA 1664/4885S1PR1 1/4885S1PR3 3/4885
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING S1PR1, S1PR2, S1PR3 SNCA 1376/4885S1PR1 1/4885S1PR3 3/4885

“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.