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SCHEMBL2733935

SCHEMBL2733935

CCc1cc(OCCCC(=O)OC(=O)CCCOc2ccc(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)c(CC)c2)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1

nearest known ligand 0.53

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 19/20 0.53
▸ CYP2C9 P11712 4/20 0.52
▸ S1PR5 Q9H228 3/20 0.49
▸ XDH P47989 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
SCHEMBL2733932 0.93 S1PR1 (0.61) S1PR1CYP2C9S1PR5
SCHEMBL2130888 0.88 S1PR1 (0.57) S1PR1CYP2C9S1PR5XDH
SCHEMBL2137842 0.87 S1PR1 (0.56) S1PR1CYP2C9S1PR5XDH
SCHEMBL2133200 0.87 S1PR1 (0.68) S1PR1CYP2C9S1PR5
SCHEMBL2133513 0.86 S1PR1 (0.68) S1PR1CYP2C9S1PR5
SCHEMBL2133075 0.81 S1PR1 (0.54) S1PR1CYP2C9S1PR5XDH
SCHEMBL2135084 0.81 S1PR1 (0.53) S1PR1CYP2C9S1PR5XDH
SCHEMBL2721100 0.80 S1PR1 (0.56) S1PR1CYP2C9S1PR5XDH
SCHEMBL2721095 0.80 S1PR1 (0.56) S1PR1CYP2C9S1PR5XDH
SCHEMBL2138213 0.78 S1PR1 (0.53) S1PR1CYP2C9S1PR5XDH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2445892-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS Glaxo Group Limited (GB) 2012-05-02 — — EP claimed
WO-2010148650-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2010-12-29 — — WO claimed