SCHEMBL20170716

SCHEMBL20170716

O=C1CCC2CCc3ccc(O)c4c3C2[C@@H]1O4

nearest known ligand 0.59

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 4/20 0.34
OPRM1 P35372 1/20 0.34
OPRK1 P41145 1/20 0.34
SIGMAR1 Q99720 3/20 0.33
PIN1 Q13526 1/20 0.32
NFKB1 P19838 1/20 0.30
NFKB2 Q00653 1/20 0.30
RELA Q04206 1/20 0.30
ACHE P22303 1/20 0.30
ALOX5 P09917 1/20 0.30
PTGS2 P35354 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
SCHEMBL20170670 1.00 OPRD1 (0.34) OPRD1OPRM1OPRK1SIGMAR1PIN1
SCHEMBL20170836 0.84 L3MBTL1 (0.31)
SCHEMBL20170810 0.83 ACHE (0.30) ACHE
SCHEMBL20170752 0.83 ACHE (0.30) ACHE
SCHEMBL20170826 0.81
SCHEMBL20170645 0.80 OPRM1 (0.39) OPRD1OPRM1OPRK1SIGMAR1PIN1
SCHEMBL20170600 0.80 OPRM1 (0.39) OPRD1OPRM1OPRK1SIGMAR1PIN1
SCHEMBL20170616 0.75
SCHEMBL20170882 0.75
SCHEMBL13301271 0.75 ANPEP (0.33)

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