SCHEMBL20170718

SCHEMBL20170718

C=CCN(C)C1C2CCC(=O)C[C@]23CC1(C)c1c(Br)cc(OC)c(O)c13

nearest known ligand 0.36

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.36
ALDH1A1 P00352 1/20 0.32
MAPT P10636 1/20 0.32
HPGD P15428 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
HSD17B10 Q99714 1/20 0.32
OPRM1 P35372 1/20 0.32
OPRD1 P41143 1/20 0.32
OPRK1 P41145 1/20 0.32

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
SCHEMBL20170666 0.81 GAA (0.37) GAAALDH1A1MAPTHPGDSMN1; SMN2
SCHEMBL20170664 0.75 GAA (0.36) GAASMN1; SMN2
SCHEMBL20170821 0.75 GAA (0.36) GAAOPRM1
SCHEMBL10222587 0.74 GAA (0.39) GAAALDH1A1MAPTHPGDSMN1; SMN2
SCHEMBL20170771 0.74 OPRM1 (0.40) OPRM1OPRD1OPRK1
SCHEMBL22058068 0.72 GAA (0.35) GAAALDH1A1MAPTHPGDSMN1; SMN2
SCHEMBL20170840 0.72 GAA (0.41) GAAALDH1A1MAPTHPGDSMN1; SMN2
SCHEMBL20170711 0.70 GAA (0.39) GAAOPRM1OPRD1OPRK1
SCHEMBL20170701 0.69 GAA (0.39) GAA
SCHEMBL12945025 0.68 GAA (0.38) GAAALDH1A1SMN1; SMN2

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