SCHEMBL10420113

SCHEMBL10420113

N#CC(CCCc1ccccc1)C(=O)O

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRIK1 P39086 1/20 0.50
HDAC3 O15379 3/20 0.47
HDAC1 Q13547 3/20 0.47
HDAC2 Q92769 3/20 0.47
HDAC8 Q9BY41 3/20 0.47
HDAC6 Q9UBN7 3/20 0.47
HDAC5 Q9UQL6 3/20 0.47
HDAC4 P56524 2/20 0.47
HDAC7 Q8WUI4 2/20 0.47
HDAC10 Q969S8 2/20 0.47
HDAC11 Q96DB2 2/20 0.47
HDAC9 Q9UKV0 2/20 0.47
MAPK1 P28482 1/20 0.47
ADRA1A P35348 1/20 0.47
SLC6A3 Q01959 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
PPARG P37231 2/20 0.46
PPARA Q07869 2/20 0.46
MAPT P10636 1/20 0.44
RXFP1 Q9HBX9 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
SCHEMBL10419286 0.93 MAPT (0.50) GRIK1HDAC3HDAC1HDAC2HDAC8
SCHEMBL4397845 0.93 MAPT (0.50) GRIK1HDAC3HDAC1HDAC2HDAC8
SCHEMBL3663493 0.89 CTSC (0.48) SMN1; SMN2PPARGPPARACTSC
SCHEMBL6216589 0.87 GRIK1 (0.48) GRIK1HDAC3HDAC1HDAC2HDAC8
SCHEMBL7094630 0.83 ANPEP (0.46) CTSC
SCHEMBL4397838 0.81 TSHR (0.45) SMN1; SMN2NPC1RAB9ACTSC
SCHEMBL3883536 0.81 CYP2D6 (0.41) GRIK1NPC1RAB9ACTSCMMP8
SCHEMBL6214050 0.80 EGFR (0.44) GRIK1CTSC
SCHEMBL11827966 0.80 MMP12 (0.54) MMP2MMP9
SCHEMBL8903883 0.80 MAPT (0.54) HDAC3HDAC1HDAC2HDAC8HDAC6

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
US-4933367-A Carboxylic acid derivatives, processes for the preparation thereof, the use thereof, and pharmaceutical compositions which contain these compounds BOEHRINGER MANNHEIM GMBH (DE) 1990-06-12 US disclosed
EP-0226636-B1 NEW CARBOXYLIC ACID DERIVATIVES, THEIR MANUFACTURING PROCESS, USE AND MEDICINES CONTAINING THESE COMPOUNDS Roche Diagnostics GmbH (DE) 1989-02-08 EP disclosed
EP-0226636-A1 NEW CARBOXYLIC ACID DERIVATIVES, THEIR MANUFACTURING PROCESS, USE AND MEDICINES CONTAINING THESE COMPOUNDS. BOEHRINGER MANNHEIM GMBH (DE) 1987-07-01 EP disclosed
WO-1987000521-A2 NEW CARBOXYLIC ACID DERIVATIVES, THEIR MANUFACTURING PROCESS, USE AND MEDICINES CONTAINING THESE COMPOUNDS BOEHRINGER MANNHEIM GMBH (DE) 1987-01-29 WO disclosed