SCHEMBL20170852

SCHEMBL20170852

C[C@@]12c3c4ccc(O)c3O[C@@H]1C(=O)CC[C@]2(O)[C@@H](NCC1CC1)C4

nearest known ligand 0.78

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 6/20 0.53
OPRD1 P41143 6/20 0.53
OPRK1 P41145 5/20 0.53
CYP2D6 P10635 3/20 0.52
CHRNA7 P36544 1/20 0.52
CYP1A2 P05177 1/20 0.52
PKM P14618 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.51
LMNA P02545 1/20 0.51
HIF1A Q16665 1/20 0.51

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
SCHEMBL16509927 0.89 OPRM1 (0.52) OPRM1OPRD1OPRK1CYP2D6CHRNA7
SCHEMBL22058076 0.89 OPRM1 (0.52) OPRM1OPRD1OPRK1CYP2D6CHRNA7
SCHEMBL13507183 0.88 OPRM1 (0.52) OPRM1OPRD1OPRK1CYP2D6CHRNA7
SCHEMBL20170714 0.86 OPRM1 (0.51) OPRM1OPRD1OPRK1CYP2D6CHRNA7
SCHEMBL16624837 0.86 OPRM1 (0.51) OPRM1OPRD1OPRK1CYP2D6CHRNA7
SCHEMBL20170668 0.86 OPRM1 (0.51) OPRM1OPRD1OPRK1CYP2D6CHRNA7
SCHEMBL13378892 0.86 OPRM1 (0.54) OPRM1OPRD1OPRK1CYP2D6CHRNA7
SCHEMBL12091238 0.86 OPRM1 (0.54) OPRM1OPRD1OPRK1CYP2D6CHRNA7
SCHEMBL20170766 0.86 OPRK1 (0.53) OPRM1OPRD1OPRK1CYP2D6LMNA
SCHEMBL20170837 0.81 OPRD1 (0.52) OPRM1OPRD1OPRK1

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