SCHEMBL20170825

SCHEMBL20170825

COc1cc(C(C)C)c2c3c1OC1C(=O)CCC4C(NCC5CC5)C2C[C@@]314

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 6/20 0.39
SIGMAR1 Q99720 4/20 0.39
OPRM1 P35372 3/20 0.37
OPRK1 P41145 2/20 0.37
LMNA P02545 2/20 0.37
PDE4D Q08499 1/20 0.37
MRGPRX2 Q96LB1 1/20 0.37
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 0.31

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
SCHEMBL20170732 0.85 OPRD1 (0.36) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL20170747 0.73 OPRM1 (0.38) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL20170598 0.68 OPRM1 (0.38) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL20170782 0.68 OPRD1 (0.44) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL17284441 0.68 OPRD1 (0.55) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL10222585 0.68 OPRD1 (0.55) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL18473432 0.65 OPRM1 (0.43) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL20170780 0.65 OPRM1 (0.38) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL22058337 0.64 OPRM1 (0.51) OPRD1SIGMAR1OPRM1OPRK1LMNA
SCHEMBL20170802 0.64 OPRD1 (0.35) OPRD1SIGMAR1OPRM1OPRK1LMNA

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