SCHEMBL20170733

SCHEMBL20170733

COc1ccc2c3c1O[C@@H]1C(=O)CC[C@H]([C@@H](NC(=O)c4ccccc4)C2)C31C

nearest known ligand 0.61

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 12/20 0.61
OPRD1 P41143 9/20 0.49
OPRK1 P41145 9/20 0.49
LMNA P02545 2/20 0.49
PDE4D Q08499 1/20 0.49
MRGPRX2 Q96LB1 1/20 0.49
MTNR1A P48039 1/20 0.43
MTNR1B P49286 1/20 0.43
ALDH1A1 P00352 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
TSHR P16473 1/20 0.42
HSD17B10 Q99714 1/20 0.42
MCOLN2 Q8IZK6 1/20 0.42
MCOLN1 Q9GZU1 1/20 0.42
BLM P54132 1/20 0.41

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
SCHEMBL20170737 1.00 OPRM1 (0.61) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL20170856 1.00 OPRM1 (0.61) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL20170773 0.88 OPRM1 (0.66) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL20170648 0.85 OPRM1 (0.62) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL20170823 0.83 OPRM1 (0.62) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL20170757 0.76 OPRD1 (0.54) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL12948089 0.76 OPRM1 (1.00) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL20170866 0.76 OPRM1 (0.57) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL13100920 0.73 OPRM1 (0.81) OPRM1OPRD1OPRK1LMNAPDE4D
SCHEMBL13534483 0.73 OPRM1 (0.81) OPRM1OPRD1OPRK1LMNAPDE4D

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