SCHEMBL13404622

SCHEMBL13404622

CC[C@@H](c1ccc(C(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nn(O)c3C)CC2)C[C@@H]1C

nearest known ligand 0.54

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 20/20 0.54
▸ CHRM2 P08172 14/20 0.54
▸ CHRM1 P11229 5/20 0.54
▸ CHRM3 P20309 2/20 0.54

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
SCHEMBL13404631 0.92 CCR5 (0.55) CCR5CHRM2CHRM1CHRM3
SCHEMBL13481494 0.82 CCR5 (0.79) CCR5CHRM2CHRM1CHRM3
SCHEMBL13481969 0.82 CCR5 (0.79) CCR5CHRM2CHRM1CHRM3
SCHEMBL13404618 0.79 CCR5 (0.50) CCR5CHRM2CHRM1CHRM3
SCHEMBL13404624 0.78 CCR5 (0.52) CCR5CHRM2CHRM1CHRM3
SCHEMBL13481919 0.77 CCR5 (0.80) CCR5CHRM2CHRM1CHRM3
SCHEMBL13481495 0.77 CCR5 (0.80) CCR5CHRM2CHRM1CHRM3
SCHEMBL13481546 0.74 CCR5 (0.79) CCR5CHRM2CHRM1CHRM3
SCHEMBL13404619 0.72 CCR5 (0.41) CCR5CHRM2CHRM1CHRM3
SCHEMBL13438367 0.72 CCR5 (0.41) CCR5CHRM2CHRM1CHRM3

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
US-7705019-B2 Piperidinyl piperidine derivatives useful as inhibitors of chemokine receptors SCHERING CORPORATION (US) 2010-04-27 — — US disclosed
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