SCHEMBL4594280

SCHEMBL4594280

Cc1oc(-c2ccccc2)nc1CC[N+](C)(C)CC(=O)N1CCCC1C#N

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 3/20 0.48
DPP4 P27487 6/20 0.43
PREP P48147 6/20 0.43
PDE8B O95263 1/20 0.42
TP53 P04637 2/20 0.42
ALDH1A1 P00352 2/20 0.42
LMNA P02545 1/20 0.42
HTT P42858 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
FAP Q12884 1/20 0.42
DPP8 Q6V1X1 1/20 0.42
DPP9 Q86TI2 1/20 0.42
DPP7 Q9UHL4 1/20 0.42
MAPT P10636 2/20 0.42
POLB P06746 1/20 0.42
KDM4E B2RXH2 1/20 0.42
MEN1 O00255 1/20 0.42
HPGD P15428 1/20 0.42
KMT2A Q03164 1/20 0.42
HSD17B10 Q99714 1/20 0.42

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
SCHEMBL6830113 1.00 HRH3 (0.48) HRH3DPP4PREPPDE8BTP53
SCHEMBL4593356 0.92 TSHR (0.47) TP53ALDH1A1LMNASMN1; SMN2MAPT
SCHEMBL6827794 0.90 TP53 (0.49) TP53LMNAHTTSMN1; SMN2MAPT
SCHEMBL6828516 0.88 ALDH1A1 (0.49) DPP4PREPTP53ALDH1A1LMNA
SCHEMBL6825229 0.87 PPARA (0.43) DPP4PREPTP53SMN1; SMN2MAPT
SCHEMBL197391 0.83 DPP4 (0.63) DPP4DPP8DPP7
SCHEMBL875490 0.83 DPP4 (0.63) DPP4DPP8DPP7
SCHEMBL6828173 0.83 DPP4 (0.44) DPP4PREPFAPDPP8DPP9
SCHEMBL4593481 0.83 DPP4 (0.44) DPP4PREPFAPDPP8DPP9
SCHEMBL6827791 0.82 DPP4 (0.46) DPP4PREPFAPDPP8DPP9

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-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