SCHEMBL2791209

SCHEMBL2791209

COc1ncc(-c2ccc(C[C@@H](N)CC(=O)N3CCCC(c4c(C)c5c(I)cccc5n4CCCO)C3)cc2)cn1

nearest known ligand 0.35

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
SCN9A Q15858 5/20 0.35
DPP4 P27487 5/20 0.32
PROKR1 Q8TCW9 1/20 0.32
NMT2 O60551 1/20 0.32
NMT1 P30419 1/20 0.32
CTSC P53634 1/20 0.32
DPP7 Q9UHL4 1/20 0.31
ALOX5AP P20292 1/20 0.30
GRIN2B Q13224 1/20 0.30
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30
CFD P00746 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
SCHEMBL2789066 0.94 SCN9A (0.35) SCN9ADPP4PROKR1NMT2NMT1
SCHEMBL2791979 0.89 PROKR1 (0.43) SCN9ADPP4PROKR1NMT2NMT1
SCHEMBL2789639 0.83 PROKR1 (0.42) SCN9ADPP4PROKR1GRIN2BKMT2A
SCHEMBL2788438 0.78 CFD (0.33) SCN9ADPP4PROKR1DPP7KMT2A
SCHEMBL2789934 0.78 DPP4 (0.34) SCN9ADPP4KMT2A
SCHEMBL2788501 0.78 ALDH1A1 (0.32) DPP4PROKR1DPP7KMT2A
SCHEMBL2792314 0.77 PROKR1 (0.43) DPP4PROKR1KMT2ACFD
SCHEMBL2813649 0.77 PROKR1 (0.44) DPP4PROKR1KMT2ACFD
SCHEMBL2816909 0.75 PROKR1 (0.42) DPP4PROKR1KMT2ACFD
SCHEMBL2818318 0.75 PROKR1 (0.42) DPP4PROKR1KMT2ACFD

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-2010111634-A2 RENIN INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-30 WO disclosed