SCHEMBL5047583

SCHEMBL5047583

Cc1cccc(NCCC(=O)OC(C)C#N)c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.49
CYP3A4 P08684 2/20 0.49
CYP2D6 P10635 2/20 0.49
CYP2C9 P11712 2/20 0.49
CYP2C19 P33261 2/20 0.49
MAPT P10636 1/20 0.49
HTT P42858 1/20 0.49
CTSK P43235 2/20 0.40
CTSL P07711 1/20 0.39
CTSB P07858 1/20 0.39
HSD17B10 Q99714 1/20 0.39
GFER P55789 1/20 0.39
IMPDH2 P12268 1/20 0.39
HDAC3 O15379 2/20 0.39
HDAC1 Q13547 2/20 0.39
HDAC2 Q92769 2/20 0.39
HDAC10 Q969S8 2/20 0.39
HDAC11 Q96DB2 2/20 0.39
HDAC8 Q9BY41 2/20 0.39
HDAC6 Q9UBN7 2/20 0.39

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
SCHEMBL9468482 0.80 MAPT (0.62) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL5044675 0.80 CYP1A2 (0.51) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL9752202 0.77 CYP1A2 (0.59) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3199664 0.73 MAPT (0.67) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL27823612 0.73 MAPT (0.67) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL11379071 0.73 MAPT (0.53) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL4862020 0.72 MAPT (0.65) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL5048747 0.72 CYP1A2 (0.48) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL27823621 0.71 MAPT (0.62) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL11121780 0.71 MAPT (0.62) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1678259-B1 DISPERSE AZO DYESTUFFS DYSTAR COLOURS DISTRIB GMBH (DE) 2016-08-17 EP disclosed
US-7358345-B2 Disperse azo dyestuffs DYSTAR TEXTILFARBEN GMBH & CO. DEUTSCHLAND KG (DE) 2008-04-15 US disclosed
US-20070050928-A1 Disperse azo dyestuffs DYSTAR TEXTILFARBEN GMBH & CO. DEUTSCHLAND KG (DE) 2007-03-08 US disclosed
EP-1678259-A2 DISPERSE AZO DYESTUFFS DyStar Textilfarben GmbH & Co. Deutschland KG (DE) 2006-07-12 EP disclosed
WO-2005040283-A2 DISPERSE AZO DYESTUFFS DYSTAR TEXTILFARBEN GMBH & CO. DEUTSCHLAND KG (DE) 2005-05-06 WO disclosed