SCHEMBL9899657

SCHEMBL9899657

CN(C)CC1CCN(c2cc3nc(Nc4cc(CNC(=O)OC(C)(C)C)ccc4Cl)[nH]c3cc2Cl)C1

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGES O14684 4/20 0.41
OPRL1 P41146 5/20 0.39
ACACB O00763 4/20 0.37
ACACA Q13085 4/20 0.37
ROCK2 O75116 2/20 0.36
SUV39H2 Q9H5I1 1/20 0.36
PARP1 P09874 1/20 0.36
PARP2 Q9UGN5 1/20 0.36
KCNH2 Q12809 3/20 0.34
F10 P00742 1/20 0.34
OPRM1 P35372 1/20 0.34
OPRK1 P41145 1/20 0.34
PRMT5 O14744 1/20 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
SCHEMBL9939952 0.97 PTGES (0.40) PTGESOPRL1ACACBACACAROCK2
SCHEMBL9939951 0.89 PTGES (0.46) PTGES
SCHEMBL9899766 0.84 PTGES (0.35) PTGESOPRL1OPRM1OPRK1
SCHEMBL9940007 0.83 ROCK2 (0.39) PTGESOPRL1ROCK2OPRK1
SCHEMBL9939955 0.81 PTGES (0.33) PTGESOPRK1
SCHEMBL9899436 0.80 OPRL1 (0.39) PTGESOPRL1ROCK2
SCHEMBL9939926 0.78 PTGES (0.49) PTGES
SCHEMBL9940077 0.76 PTGES (0.46) PTGES
SCHEMBL9899918 0.75 OPRK1 (0.40) PTGESOPRK1
SCHEMBL9940008 0.75 PTGES (0.42) PTGESOPRK1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2649052-A1 2 -AMINOBENZ IMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION Boehringer Ingelheim International GmbH (DE) 2013-10-16 EP disclosed
WO-2012076672-A1 2 -AMINOBENZ IMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 WO disclosed