SCHEMBL20170708

SCHEMBL20170708

C=CCN1CC23C[C@@]45c6c(c(OC)cc(Br)c62)O[C@@H]4C(=O)CCC5C13

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 9/20 0.42
OPRD1 P41143 9/20 0.42
OPRK1 P41145 7/20 0.42
LMNA P02545 2/20 0.42
PDE4D Q08499 1/20 0.42
MRGPRX2 Q96LB1 1/20 0.42
SIGMAR1 Q99720 1/20 0.35
ALDH1A1 P00352 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
TSHR P16473 1/20 0.31
HSD17B10 Q99714 1/20 0.31
BLM P54132 1/20 0.30

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
SCHEMBL12944957 1.00 OPRM1 (0.42) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL12944958 0.88 OPRD1 (0.43) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL20170597 0.88 OPRD1 (0.43) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL12944959 0.84 OPRM1 (0.39) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL20170803 0.83 OPRM1 (0.35) OPRM1OPRD1OPRK1SIGMAR1
SCHEMBL20170782 0.76 OPRD1 (0.44) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL18457639 0.76 OPRD1 (0.49) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL17284793 0.76 OPRD1 (0.55) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL12646372 0.76 OPRD1 (0.55) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL10222587 0.75 GAA (0.39) OPRD1ALDH1A1HSD17B10

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