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Sugi Predict / Compounds / SCHEMBL4062573

SCHEMBL4062573

SCHEMBL4062573

FC(F)(F)c1cccc2[nH]c(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)nc12

nearest known ligand 0.77

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 20/20 0.77
▸ CYP2D6 P10635 3/20 0.57
▸ CYP3A4 P08684 2/20 0.57
▸ CHRM2 P08172 1/20 0.48
▸ DRD2 P14416 1/20 0.48
▸ OPRM1 P35372 1/20 0.48
▸ KCNH2 Q12809 1/20 0.48

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
SCHEMBL4065755 0.90 CXCR4 (0.80) CXCR4CYP2D6CYP3A4CHRM2DRD2
SCHEMBL4065411 0.90 CXCR4 (0.80) CXCR4CYP2D6CYP3A4CHRM2DRD2
Bromide SCHEMBL5140120 0.90 CXCR4 (0.79) CXCR4CYP2D6CYP3A4CHRM2DRD2
SCHEMBL4065369 0.89 CXCR4 (0.80) CXCR4CYP2D6CYP3A4CHRM2DRD2
SCHEMBL4063602 0.89 CXCR4 (0.80) CXCR4CYP2D6CYP3A4CHRM2DRD2
SCHEMBL4068437 0.88 CXCR4 (0.77) CXCR4CYP2D6CYP3A4CHRM2DRD2
SCHEMBL4393142 0.88 CXCR4 (0.77) CXCR4CYP2D6CYP3A4CHRM2DRD2
Bromide SCHEMBL5141121 0.88 CXCR4 (0.79) CXCR4CYP2D6CYP3A4CHRM2DRD2
SCHEMBL4065879 0.88 CXCR4 (0.86) CXCR4CYP2D6CYP3A4CHRM2DRD2
Bromide SCHEMBL5141331 0.88 CXCR4 (0.76) CXCR4CYP2D6CYP3A4CHRM2DRD2

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-1317445-B1 CHEMOKINE RECEPTOR BINDING HETEROCYCLIC COMPOUNDS ANORMED INC (CA) 2009-03-11 — — EP claimed