SCHEMBL4968258

SCHEMBL4968258

CSc1cc(NC(C)=O)ccc1Br

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
MAPT P10636 4/20 0.45
ALDH1A1 P00352 3/20 0.45
MEN1 O00255 3/20 0.45
KMT2A Q03164 3/20 0.45
KDM4E B2RXH2 3/20 0.45
RAB9A P51151 3/20 0.45
NPC1 O15118 2/20 0.45
GLA P06280 1/20 0.45
TNNI3 P19429 1/20 0.45
TNNT2 P45379 1/20 0.45
TNNC1 P63316 1/20 0.45
RUNX1 Q01196 1/20 0.45
CBFB Q13951 1/20 0.45
TDP1 Q9NUW8 1/20 0.44
CA12 O43570 1/20 0.44
BRD4 O60885 1/20 0.44
NR1I2 O75469 1/20 0.44

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
SCHEMBL11742502 0.81 EPHX1 (0.47) HTTSMN1; SMN2L3MBTL1MAPTALDH1A1
SCHEMBL11323733 0.81 PKM (0.51) HTTSMN1; SMN2L3MBTL1MAPTALDH1A1
SCHEMBL29426352 0.81 PKM (0.51) HTTSMN1; SMN2L3MBTL1MAPTALDH1A1
SCHEMBL7659979 0.80 HTT (0.54) HTTSMN1; SMN2L3MBTL1MAPTALDH1A1
SCHEMBL11772594 0.79 TDP1 (0.53) HTTSMN1; SMN2L3MBTL1MAPTALDH1A1
SCHEMBL6154023 0.79 CA12 (0.45) HTTMAPTALDH1A1MEN1KMT2A
SCHEMBL25519181 0.79 KDM4E (0.55) HTTSMN1; SMN2MAPTALDH1A1MEN1
SCHEMBL8780994 0.77 PKM (0.56) HTTSMN1; SMN2L3MBTL1MAPTALDH1A1
SCHEMBL11639507 0.77 RXFP1 (0.51) HTTSMN1; SMN2L3MBTL1MAPTALDH1A1
SCHEMBL527724 0.77 IDO1 (0.64) HTTSMN1; SMN2L3MBTL1MAPTALDH1A1

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
WO-2008101938-A1 GLUCOPYRANOSYL-SUBSTITUTED BENZYL-BENZONITRILE DERIVATIVES, MEDICAMENTS CONTAINING SUCH COMPOUNDS, THEIR USE AND PROCESS FOR THEIR MANUFACTURE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-08-28 WO disclosed
WO-2008101938-A1 GLUCOPYRANOSYL-SUBSTITUTED BENZYL-BENZONITRILE DERIVATIVES, MEDICAMENTS CONTAINING SUCH COMPOUNDS, THEIR USE AND PROCESS FOR THEIR MANUFACTURE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-08-28 WO disclosed