SCHEMBL20170813

SCHEMBL20170813

COc1cc(Br)c2c3c1O[C@@H]1C(=O)CCC(CC2)C31C

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 6/20 0.45
OPRD1 P41143 7/20 0.37
SIGMAR1 Q99720 2/20 0.37
OPRK1 P41145 4/20 0.37
PDE4D Q08499 2/20 0.37
LMNA P02545 2/20 0.37
MRGPRX2 Q96LB1 1/20 0.37
HTR2A P28223 1/20 0.34
ALDH1A1 P00352 2/20 0.34
CYP3A4 P08684 2/20 0.34
MAPT P10636 1/20 0.34
CYP2D6 P10635 1/20 0.32
TSHR P16473 1/20 0.32
HSD17B10 Q99714 1/20 0.32
NR3C1 P04150 4/20 0.32
PGR P06401 2/20 0.32
AR P10275 2/20 0.32
BLM P54132 1/20 0.32
HPGD P15428 1/20 0.31
GRIN2D O15399 1/20 0.31

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
SCHEMBL20170814 0.80 OPRM1 (0.49) OPRM1OPRD1SIGMAR1OPRK1PDE4D
SCHEMBL22058069 0.78 OPRM1 (0.47) OPRM1OPRD1SIGMAR1OPRK1PDE4D
SCHEMBL20170809 0.77 OPRM1 (0.64) OPRM1OPRD1SIGMAR1OPRK1PDE4D
SCHEMBL22058860 0.74 OPRM1 (0.50) OPRM1OPRD1SIGMAR1OPRK1PDE4D
SCHEMBL22058988 0.73 OPRM1 (0.49) OPRM1OPRD1OPRK1PDE4DLMNA
SCHEMBL12646220 0.70 OPRD1 (0.46) OPRM1OPRD1SIGMAR1OPRK1PDE4D
SCHEMBL17284416 0.70 OPRD1 (0.46) OPRM1OPRD1SIGMAR1OPRK1PDE4D
SCHEMBL10033222 0.70 OPRD1 (0.46) OPRM1OPRD1SIGMAR1OPRK1PDE4D
SCHEMBL20170833 0.70 OPRD1 (0.43) OPRM1OPRD1SIGMAR1OPRK1PDE4D
SCHEMBL12646374 0.69 OPRD1 (0.69) OPRM1OPRD1SIGMAR1OPRK1PDE4D

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