SCHEMBL4594199

SCHEMBL4594199

COc1cccc(-c2csc(NCCNCC(=O)N3CCCC3C#N)n2)c1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PREP P48147 2/20 0.56
DPP4 P27487 14/20 0.54
NPC1 O15118 2/20 0.51
RAB9A P51151 2/20 0.51
DPP8 Q6V1X1 1/20 0.49
DPP7 Q9UHL4 1/20 0.49
UCHL1 P09936 1/20 0.48
USP30 Q70CQ3 1/20 0.48
ALDH1A1 P00352 1/20 0.47
HPGD P15428 1/20 0.47
HTT P42858 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
HSD17B10 Q99714 1/20 0.47

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
SCHEMBL664104 1.00 PREP (0.56) PREPDPP4NPC1RAB9ADPP8
SCHEMBL4637746 0.90 PREP (0.54) PREPDPP4DPP8DPP7
SCHEMBL666576 0.90 PREP (0.54) PREPDPP4DPP8DPP7
SCHEMBL665934 0.88 DPP4 (0.66) PREPDPP4DPP8DPP7
SCHEMBL4594210 0.88 DPP4 (0.66) PREPDPP4DPP8DPP7
SCHEMBL667337 0.87 DPP4 (0.50) PREPDPP4DPP8DPP7
SCHEMBL6828251 0.87 DPP4 (0.50) PREPDPP4DPP8DPP7
SCHEMBL667338 0.86 DPP4 (0.61) PREPDPP4DPP8DPP7
SCHEMBL4593424 0.86 DPP4 (0.61) PREPDPP4DPP8DPP7
SCHEMBL663069 0.85 DPP4 (0.61) PREPDPP4DPP8DPP7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1917001-A2 PHARMACEUTICAL COMPOSITION COMPRISING A DPP-IV INHIBITOR F.HOFFMANN-LA ROCHE AG (CH) 2008-05-07 EP disclosed
WO-2007017423-A2 PHARMACEUTICAL COMPOSITION COMPRISING A DPP-IV INHIBITOR F. HOFFMANN-LA ROCHE AG (CH) 2007-02-15 WO disclosed
EP-1441719-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2004-08-04 EP disclosed
WO-2003037327-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA-ROCHE AG (CH) 2003-05-08 WO disclosed