SCHEMBL13330587

SCHEMBL13330587

CC(F)(F)c1cc(Cl)c2nc(-c3nnc(-c4cc(F)c(OCC(N)COP(=O)(O)O)cc4Cl)s3)cn2c1

nearest known ligand 0.47

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 20/20 0.47
S1PR3 Q99500 4/20 0.40

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
SCHEMBL2497714 0.94 S1PR1 (0.46) S1PR1S1PR3
SCHEMBL13330850 0.90 S1PR1 (0.48) S1PR1S1PR3
SCHEMBL13330837 0.88 S1PR1 (0.47) S1PR1S1PR3
SCHEMBL13330597 0.86 S1PR1 (0.45) S1PR1S1PR3
SCHEMBL13330595 0.85 S1PR1 (0.47) S1PR1S1PR3
SCHEMBL3342779 0.84 S1PR1 (0.57) S1PR1S1PR3
SCHEMBL3339756 0.84 S1PR1 (0.57) S1PR1S1PR3
SCHEMBL3339681 0.84 S1PR1 (0.57) S1PR1S1PR3
SCHEMBL2477013 0.82 S1PR1 (0.48) S1PR1S1PR3
SCHEMBL13330599 0.81 NPC1 (0.44) S1PR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010065760-A1 IMIDAZO [1,2A] PYRIDINE DERIVATIVES, THEIR USE AS S1P1 AGONISTS AND METHODS FOR THEIR PRODUCTION EXELIXIS, INC. (US) 2010-06-10 WO disclosed