SCHEMBL20170824

SCHEMBL20170824

COc1ccc2c3c1O[C@@H]1CCC[C@](O)([C@@H](NCC4CC4)C2)C31C

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 11/20 0.42
OPRK1 P41145 10/20 0.42
OPRD1 P41143 7/20 0.42
ALDH1A1 P00352 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
TSHR P16473 1/20 0.40
HSD17B10 Q99714 1/20 0.40
LMNA P02545 1/20 0.40
BLM P54132 1/20 0.40
MRGPRX2 Q96LB1 2/20 0.36
ADRB1 P08588 1/20 0.36
PDE4D Q08499 1/20 0.36
PDE3A Q14432 1/20 0.36

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
SCHEMBL20170838 1.00 OPRM1 (0.42) OPRM1OPRK1OPRD1ALDH1A1CYP3A4
SCHEMBL20170817 1.00 OPRM1 (0.42) OPRM1OPRK1OPRD1ALDH1A1CYP3A4
SCHEMBL20170815 0.97 OPRM1 (0.39) OPRM1OPRK1OPRD1ALDH1A1CYP3A4
SCHEMBL20170816 0.97 OPRM1 (0.39) OPRM1OPRK1OPRD1ALDH1A1CYP3A4
SCHEMBL20170751 0.87 OPRD1 (0.52) OPRM1OPRK1OPRD1
SCHEMBL20170786 0.87 OPRD1 (0.52) OPRM1OPRK1OPRD1
SCHEMBL20170837 0.87 OPRD1 (0.52) OPRM1OPRK1OPRD1
SCHEMBL20170755 0.87 OPRM1 (0.41) OPRM1OPRK1OPRD1ALDH1A1CYP3A4
SCHEMBL20170611 0.87 OPRM1 (0.41) OPRM1OPRK1OPRD1ALDH1A1CYP3A4
SCHEMBL20170764 0.87 OPRM1 (0.41) OPRM1OPRK1OPRD1ALDH1A1CYP3A4

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