SCHEMBL20170610

SCHEMBL20170610

COc1ccc2c3c1O[C@@H]1CCCC(CC2)C31C

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 9/20 0.45
OPRK1 P41145 6/20 0.45
OPRD1 P41143 5/20 0.45
ACHE P22303 6/20 0.39
BCHE P06276 1/20 0.39
LMNA P02545 2/20 0.36
MAPT P10636 1/20 0.36
ABCB1 P08183 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
MEN1 O00255 1/20 0.36
ALOX15 P16050 1/20 0.36
KMT2A Q03164 1/20 0.36

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
SCHEMBL20170805 1.00 OPRM1 (0.45) OPRM1OPRK1OPRD1ACHEBCHE
SCHEMBL20170722 0.79 OPRM1 (0.47) OPRM1OPRK1OPRD1LMNACYP2D6
SCHEMBL20170809 0.79 OPRM1 (0.64) OPRM1OPRK1OPRD1LMNAMAPT
SCHEMBL20170795 0.75 OPRM1 (0.45) OPRM1OPRK1OPRD1ACHEBCHE
SCHEMBL20170736 0.75 OPRM1 (0.45) OPRM1OPRK1OPRD1ACHEBCHE
SCHEMBL20170812 0.75 OPRM1 (0.45) OPRM1OPRK1OPRD1ACHEBCHE
SCHEMBL20170734 0.75 OPRM1 (0.45) OPRM1OPRK1OPRD1ACHEBCHE
SCHEMBL20170646 0.72 OPRM1 (0.42) OPRM1OPRK1
SCHEMBL20170770 0.71 OPRM1 (0.42) OPRM1OPRK1OPRD1
SCHEMBL20170848 0.71 OPRM1 (0.42) OPRM1OPRK1OPRD1

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