SCHEMBL20170829

SCHEMBL20170829

CCC12c3c4ccc(O)c3O[C@@H]1C(=O)CCC2CC4

nearest known ligand 0.47

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 9/20 0.46
OPRM1 P35372 6/20 0.46
OPRK1 P41145 5/20 0.46
SIGMAR1 Q99720 3/20 0.45

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
SCHEMBL20170860 0.83 OPRM1 (0.50) OPRD1OPRM1OPRK1SIGMAR1
SCHEMBL14679553 0.83 OPRM1 (0.50) OPRD1OPRM1OPRK1SIGMAR1
SCHEMBL14679550 0.83 OPRM1 (0.50) OPRD1OPRM1OPRK1SIGMAR1
SCHEMBL14679543 0.83 OPRM1 (0.50) OPRD1OPRM1OPRK1SIGMAR1
SCHEMBL17696682 0.82 OPRD1 (0.42) OPRD1OPRM1OPRK1SIGMAR1
SCHEMBL20170754 0.79 OPRM1 (0.41) OPRD1OPRM1OPRK1SIGMAR1
SCHEMBL13049580 0.76 OPRM1 (0.49) OPRD1OPRM1OPRK1
SCHEMBL21859469 0.75 OPRM1 (0.51) OPRD1OPRM1OPRK1
SCHEMBL20631279 0.73 OPRM1 (0.48) OPRD1OPRM1OPRK1
SCHEMBL16509913 0.73 OPRM1 (0.48) OPRD1OPRM1OPRK1

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