SCHEMBL20170807

SCHEMBL20170807

COc1ccc2c(c1O)[C@]13CC(=O)CCC1C1N(CC4CC4)CC21C3

nearest known ligand 0.48

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.48
OPRD1 P41143 8/20 0.38
OPRM1 P35372 5/20 0.38
OPRK1 P41145 3/20 0.36
ALDH1A1 P00352 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
TSHR P16473 1/20 0.35
HSD17B10 Q99714 1/20 0.35

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 0.83 GAA (0.39) GAAOPRD1OPRM1OPRK1
SCHEMBL12944985 0.82 GAA (0.38) GAAOPRD1OPRM1OPRK1
SCHEMBL12945027 0.80 GAA (0.38) GAAOPRD1OPRM1OPRK1
SCHEMBL12945098 0.79 GAA (0.37) GAAOPRD1OPRM1OPRK1ALDH1A1
SCHEMBL12945149 0.79 GAA (0.36) GAAOPRD1OPRM1OPRK1
SCHEMBL20170784 0.76 GAA (0.51) GAAOPRD1OPRM1OPRK1CYP3A4
SCHEMBL22058985 0.75 GAA (0.76) GAAOPRD1OPRM1OPRK1CYP3A4
SCHEMBL22058844 0.75 GAA (0.76) GAAOPRD1OPRM1OPRK1CYP3A4
SCHEMBL10222579 0.75 GAA (0.76) GAAOPRD1OPRM1OPRK1CYP3A4
SCHEMBL10222583 0.74 OPRM1 (0.33) GAAOPRD1OPRM1OPRK1

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-2453895-B1 (+) - MORPHINANS AS ANTAGONISTS OF TOLL-LIKE RECEPTOR 9 AND THERAPEUTIC USES THEREOF MALLINCKRODT LLC (US) 2018-05-23 EP disclosed