SCHEMBL4723688

SCHEMBL4723688

COc1cc(OC)cc(-c2nn(-c3cc(N4CC(C(=O)O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1

nearest known ligand 0.35

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 3/20 0.35
NOTUM Q6P988 5/20 0.35
S1PR3 Q99500 1/20 0.34
WDR5 P61964 2/20 0.33
F10 P00742 8/20 0.33
F2 P00734 1/20 0.33
CXCR3 P49682 2/20 0.32

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
SCHEMBL4721664 0.92 F10 (0.35) WDR5F10F2CXCR3
SCHEMBL4723157 0.91 F10 (0.32) WDR5F10F2CXCR3
SCHEMBL4724288 0.90 F10 (0.40) WDR5F10F2
SCHEMBL4724293 0.88 F10 (0.38) F10F2
SCHEMBL4721689 0.88 F10 (0.38) F10F2
SCHEMBL4721691 0.88 F10 (0.38) F10F2
SCHEMBL4721962 0.88 ACACB (0.34) S1PR1F10F2CXCR3
SCHEMBL4721956 0.88 ACACB (0.34) S1PR1F10F2CXCR3
SCHEMBL4766343 0.87 F10 (0.31) F10F2CXCR3
SCHEMBL4724909 0.87 PDE4A (0.32) F10F2

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
EP-1953147-A1 HETEROCYCLIC COMPOUND AND MEDICINAL APPLICATION THEREOF Japan Tobacco, Inc. (JP) 2008-08-06 EP disclosed