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Sugi Predict / Compounds / SCHEMBL20170803

SCHEMBL20170803

SCHEMBL20170803

C=CCN1CC23C[C@@]45c6c(c(OC)cc(Br)c62)O[C@@H]4C(O)CCC5C13

nearest known ligand 0.37

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ OPRM1 P35372 7/20 0.35
▸ OPRD1 P41143 5/20 0.35
▸ SIGMAR1 Q99720 1/20 0.35
▸ ACHE P22303 1/20 0.32
▸ OPRK1 P41145 1/20 0.30
▸ DRD2 P14416 1/20 0.30
▸ DRD4 P21917 1/20 0.30
▸ DRD3 P35462 1/20 0.30

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
SCHEMBL20170708 0.83 OPRM1 (0.42) OPRM1OPRD1SIGMAR1OPRK1
SCHEMBL12944957 0.83 OPRM1 (0.42) OPRM1OPRD1SIGMAR1OPRK1
SCHEMBL20170873 0.73 OPRD1 (0.39) OPRM1OPRD1SIGMAR1OPRK1
SCHEMBL10222587 0.71 GAA (0.39) OPRD1DRD2DRD4DRD3
SCHEMBL20170597 0.70 OPRD1 (0.43) OPRM1OPRD1SIGMAR1OPRK1
SCHEMBL12944958 0.70 OPRD1 (0.43) OPRM1OPRD1SIGMAR1OPRK1
SCHEMBL12944959 0.68 OPRM1 (0.39) OPRM1OPRD1SIGMAR1OPRK1
SCHEMBL12960900 0.68 OPRM1 (0.59) OPRM1OPRD1SIGMAR1OPRK1
SCHEMBL20170700 0.68 OPRM1 (0.59) OPRM1OPRD1SIGMAR1OPRK1
SCHEMBL12646223 0.68 OPRM1 (0.59) OPRM1OPRD1SIGMAR1OPRK1

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