SCHEMBL20170649

SCHEMBL20170649

COc1ccc2c3c1O[C@@H]1C(=O)CC[C@](O)(C(NC(C)=O)C2)C31C

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 10/20 0.54
OPRD1 P41143 9/20 0.54
OPRK1 P41145 8/20 0.54
ALDH1A1 P00352 1/20 0.50
CYP3A4 P08684 1/20 0.50
CYP2D6 P10635 1/20 0.50
TSHR P16473 1/20 0.50
HSD17B10 Q99714 1/20 0.50
LMNA P02545 2/20 0.49
BLM P54132 1/20 0.49
PDE4D Q08499 1/20 0.44
MRGPRX2 Q96LB1 1/20 0.44

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
SCHEMBL20170709 0.90 OPRM1 (0.51) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL12091233 0.89 OPRM1 (0.56) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL20170792 0.88 OPRM1 (0.50) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL20170757 0.88 OPRD1 (0.54) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL20170677 0.88 OPRM1 (0.50) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL16509912 0.86 OPRM1 (0.54) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL10072363 0.81 OPRM1 (0.59) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL16131234 0.78 OPRM1 (0.55) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL14852726 0.78 OPRM1 (0.55) OPRM1OPRD1OPRK1ALDH1A1CYP3A4
SCHEMBL20170694 0.77 OPRM1 (0.45) OPRM1OPRD1OPRK1ALDH1A1CYP3A4

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