SCHEMBL6824959

SCHEMBL6824959

C[N+](C)(C[C]=O)CCNc1nc(-c2ccc(C#N)cc2)cs1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.47
VCP P55072 1/20 0.46
GAA P10253 3/20 0.46
MEN1 O00255 3/20 0.45
MAPT P10636 3/20 0.45
KMT2A Q03164 3/20 0.45
HTT P42858 2/20 0.45
MAOA P21397 12/20 0.45
MAOB P27338 12/20 0.45
SMN1; SMN2 Q16637 2/20 0.43
CFTR P13569 1/20 0.43
ALDH1A1 P00352 1/20 0.43
LMNA P02545 1/20 0.41
MAPK1 P28482 1/20 0.41

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
SCHEMBL2585048 0.79 GAA (0.52) KDM4EVCPGAAMEN1MAPT
SCHEMBL4080083 0.77 VCP (0.59) KDM4EVCPGAAMEN1MAPT
SCHEMBL2828957 0.73 MEN1 (0.55) KDM4EGAAMEN1MAPTKMT2A
SCHEMBL2579091 0.72 GAA (0.64) KDM4EVCPGAAMEN1MAPT
SCHEMBL4728318 0.71 VCP (0.49) KDM4EVCPGAAMEN1MAPT
SCHEMBL2575950 0.71 VCP (0.54) KDM4EVCPGAAMEN1MAPT
SCHEMBL2825409 0.70 NPC1 (0.57) GAAMEN1MAPTKMT2AMAOA
SCHEMBL28911474 0.70 VCP (0.62) KDM4EVCPGAAMEN1MAPT
SCHEMBL24590218 0.69 GAA (0.59) KDM4EVCPGAAMEN1MAPT
SCHEMBL10918876 0.69 KDM4E (0.74) KDM4EVCPGAAMEN1MAPT

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-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