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Sugi Predict / Compounds / SCHEMBL4586756

SCHEMBL4586756

SCHEMBL4586756

COC(=O)c1ccc(N(Cc2cccc(C#N)c2)C2CCN(CCC(C)NC(=O)c3c(Cl)cncc3Cl)CC2)cc1

nearest known ligand 0.62

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 19/20 0.62
▸ PGR P06401 1/20 0.43
▸ CYP2D6 P10635 1/20 0.43
▸ CYP2C9 P11712 1/20 0.43
▸ KCNH2 Q12809 1/20 0.39

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
SCHEMBL4248647 0.85 CCR5 (0.86) CCR5
SCHEMBL4586343 0.84 CCR5 (0.51) CCR5PGRCYP2D6CYP2C9KCNH2
SCHEMBL4586226 0.83 CCR5 (0.50) CCR5KCNH2
SCHEMBL4585482 0.82 CCR5 (0.51) CCR5PGRCYP2D6CYP2C9KCNH2
SCHEMBL4586717 0.82 CCR5 (0.50) CCR5PGRCYP2D6CYP2C9
SCHEMBL4586981 0.82 CCR5 (0.49) CCR5KCNH2
SCHEMBL4586689 0.80 CCR5 (0.51) CCR5PGRCYP2D6CYP2C9KCNH2
SCHEMBL4586727 0.80 CCR5 (0.51) CCR5KCNH2
SCHEMBL4587594 0.80 CCR5 (0.48) CCR5KCNH2
SCHEMBL4586351 0.79 CCR5 (0.51) CCR5KCNH2

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