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Sugi Predict / Compounds / SCHEMBL4586731

SCHEMBL4586731

SCHEMBL4586731

COc1ccc(N(Cc2ccccc2)C2CCN(CCC(C)N)CC2)cc1

nearest known ligand 0.53

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ OPRM1 P35372 7/20 0.53
▸ CCR5 P51681 5/20 0.51
▸ DRD2 P14416 1/20 0.47
▸ CHRM2 P08172 1/20 0.46
▸ CHRM3 P20309 1/20 0.46
▸ CACNA1B Q00975 1/20 0.44

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
SCHEMBL5056837 0.88 CCR5 (0.51) OPRM1CCR5
SCHEMBL4585393 0.86 CCR5 (0.53) OPRM1CCR5
SCHEMBL4587113 0.85 CCR5 (0.57) OPRM1CCR5DRD2CACNA1B
SCHEMBL4586432 0.83 CCR5 (0.54) CCR5DRD2
SCHEMBL4587621 0.83 CCR5 (0.55) OPRM1CCR5DRD2CACNA1B
SCHEMBL4586335 0.82 CCR5 (0.53) CCR5DRD2CHRM2CHRM3
SCHEMBL4586715 0.82 CCR5 (0.55) OPRM1CCR5DRD2CACNA1B
SCHEMBL4244496 0.81 CCR5 (0.62) CCR5
SCHEMBL5053365 0.79 CCR5 (0.59) CCR5
SCHEMBL5057871 0.79 CCR5 (0.44) CCR5CACNA1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1708703-A4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC (CA) 2008-04-09 — — EP disclosed
EP-1708703-A2 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2006-10-11 — — EP disclosed
WO-2005059107-A2 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2005-06-30 — — WO disclosed