SCHEMBL433443

SCHEMBL433443

NC(=O)c1cccc(C2(C(=O)N(CCN3CCCC3)c3ccccc3)CC2)c1

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 2/20 0.43
OPRM1 P35372 10/20 0.43
OPRK1 P41145 7/20 0.43
OPRD1 P41143 4/20 0.43
ARRB1 P49407 1/20 0.42
PTGIR P43119 1/20 0.40
KMT2A Q03164 2/20 0.39
MEN1 O00255 1/20 0.39
MAPK1 P28482 1/20 0.39
SIGMAR1 Q99720 1/20 0.39
GAA P10253 1/20 0.39
ALDH1A1 P00352 1/20 0.38
HTR7 P34969 1/20 0.38

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
SCHEMBL434387 0.92 HRH3 (0.43) HRH3OPRM1PTGIRKMT2AMEN1
SCHEMBL434778 0.75 PTGIR (0.44) HRH3PTGIRKMT2AMEN1MAPK1
SCHEMBL432941 0.70 OPRK1 (0.44) OPRM1OPRK1OPRD1KMT2AMEN1
SCHEMBL10083363 0.70 OPRK1 (0.44) OPRM1OPRK1OPRD1KMT2AMEN1
SCHEMBL10083357 0.70 AKR1C1 (0.50) OPRM1OPRK1OPRD1
SCHEMBL11456541 0.69 DRD2 (0.48) OPRM1OPRK1OPRD1ARRB1SIGMAR1
SCHEMBL10798764 0.68 OPRM1 (0.45) HRH3OPRM1PTGIRKMT2ASIGMAR1
SCHEMBL13386512 0.68 PARP1 (0.48) OPRM1OPRK1OPRD1
SCHEMBL8437918 0.68 OPRM1 (0.51) HRH3OPRM1PTGIRKMT2ASIGMAR1
SCHEMBL4931908 0.68 HRH3 (0.53) HRH3OPRM1PTGIRKMT2ASIGMAR1

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
WO-2012012410-A2 KAPPA OPIOID RECEPTOR AGONISTS DR. REDDY'S LABORATORIES LTD. (IN) 2012-01-26 WO disclosed