SCHEMBL12944985

SCHEMBL12944985

C=C(C)c1cc(OC)c(O)c2c1C13CN(CC4CC4)C1C1CCC(=O)C[C@@]21C3

nearest known ligand 0.38

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.38
OPRM1 P35372 5/20 0.34
OPRD1 P41143 8/20 0.33
OPRK1 P41145 3/20 0.33

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
SCHEMBL20170711 0.88 GAA (0.39) GAAOPRM1OPRD1OPRK1
SCHEMBL12945027 0.84 GAA (0.38) GAAOPRM1OPRD1OPRK1
SCHEMBL12945149 0.82 GAA (0.36) GAAOPRM1OPRD1OPRK1
SCHEMBL20170807 0.82 GAA (0.48) GAAOPRM1OPRD1OPRK1
SCHEMBL12945098 0.81 GAA (0.37) GAAOPRM1OPRD1OPRK1
SCHEMBL10222587 0.78 GAA (0.39) GAAOPRD1
SCHEMBL12646332 0.77 OPRM1 (0.51) GAAOPRM1OPRD1OPRK1
SCHEMBL18458096 0.77 GAA (0.44) GAAOPRM1OPRD1OPRK1
SCHEMBL10222583 0.77 OPRM1 (0.33) GAAOPRM1OPRD1OPRK1
SCHEMBL20170595 0.77 GAA (0.36) GAA

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
WO-2011009015-A1 (+) - MORPHINANS AS ANTAGONISTS OF TOLL-LIKE RECEPTOR 9 AND THERAPEUTIC USES THEREOF MALLINCKRODT INC. (US) 2011-01-20 WO disclosed