SCHEMBL4965646

SCHEMBL4965646

CC(C)CCNCc1ccc2c(c1)CCc1cc(OC(N)=O)ccc1O2

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 1/20 0.41
OPRD1 P41143 1/20 0.41
OPRK1 P41145 1/20 0.41
SLC8A1 P32418 1/20 0.39
NPSR1 Q6W5P4 4/20 0.39
MAPT P10636 2/20 0.39
MAPK1 P28482 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
CA2 P00918 1/20 0.37
MEN1 O00255 6/20 0.36
KMT2A Q03164 6/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C19 P33261 1/20 0.36
HDAC1 Q13547 1/20 0.36
RAB9A P51151 2/20 0.35
NPC1 O15118 1/20 0.35
POLB P06746 1/20 0.35
RYR2 Q92736 1/20 0.35
GPR55 Q9Y2T6 2/20 0.34

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
Hydrochloric Acid SCHEMBL4965277 0.99 OPRM1 (0.41) OPRM1OPRD1OPRK1SLC8A1NPSR1
SCHEMBL4966629 0.94 SLC2A1 (0.37) OPRM1OPRD1OPRK1SLC8A1NPSR1
SCHEMBL4971525 0.89 OPRM1 (0.40) OPRM1OPRK1SLC8A1MAPTCA2
SCHEMBL4963721 0.88 SLC8A1 (0.39) OPRM1OPRD1OPRK1SLC8A1NPSR1
SCHEMBL4965638 0.85 OPRM1 (0.41) OPRM1OPRD1OPRK1CYP2D6CYP2C19
SCHEMBL4965252 0.85 OPRM1 (0.41) OPRM1OPRD1OPRK1MAPTCA2
SCHEMBL4965138 0.84 MCHR1 (0.43) MEN1KMT2AHDAC1RAB9ANPC1
SCHEMBL4963457 0.84 SLC2A1 (0.42) OPRM1OPRD1OPRK1CYP2D6CYP2C19
SCHEMBL4964601 0.84 OPRM1 (0.57) OPRM1OPRD1OPRK1CA2HDAC1
SCHEMBL4966256 0.84 AURKA (0.35) MAPTMAPK1MEN1KMT2ACYP2D6

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-1730140-B1 OPIOID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-06-25 EP claimed