SCHEMBL20170710

SCHEMBL20170710

COC(=O)CCc1cc(OC)c(O)c([C@@]23CCN(CC4CC4)C(C)C2CCC(=O)C3)c1C

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.42
OPRM1 P35372 8/20 0.40
OPRD1 P41143 11/20 0.35
OPRK1 P41145 6/20 0.35
ALDH1A1 P00352 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2D6 P10635 1/20 0.33
TSHR P16473 1/20 0.33
HSD17B10 Q99714 1/20 0.33
LMNA P02545 1/20 0.33
BLM P54132 1/20 0.33

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
SCHEMBL21202073 0.84 GAA (0.46) GAAOPRM1OPRD1OPRK1ALDH1A1
SCHEMBL10222581 0.84 OPRM1 (0.48) GAAOPRM1OPRD1OPRK1
SCHEMBL18458096 0.82 GAA (0.44) GAAOPRM1OPRD1OPRK1ALDH1A1
SCHEMBL22058061 0.82 GAA (0.41) GAAOPRM1OPRD1OPRK1
SCHEMBL18457572 0.79 GAA (0.42) GAAOPRM1OPRD1OPRK1ALDH1A1
SCHEMBL12945149 0.78 GAA (0.36) GAAOPRM1OPRD1OPRK1
SCHEMBL12588950 0.77 OPRM1 (0.49) GAAOPRM1OPRD1OPRK1
SCHEMBL21202042 0.77 GAA (0.48) GAAOPRM1OPRD1OPRK1LMNA
SCHEMBL10391150 0.74 GAA (0.52) GAAOPRM1OPRD1OPRK1
SCHEMBL18457715 0.74 GAA (0.45) GAAOPRM1OPRD1OPRK1ALDH1A1

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