Acrylonitrile

Acrylonitrile

SCHEMBL9422017

C=CC#N.C=CC(C=Cc1ccccc1)C(=O)O

nearest known ligand 0.46

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.46
ALDH1A1 P00352 4/20 0.38
LMNA P02545 3/20 0.38
MAPT P10636 3/20 0.38
HDAC3 O15379 2/20 0.38
HDAC4 P56524 2/20 0.38
HDAC1 Q13547 2/20 0.38
HDAC2 Q92769 2/20 0.38
HDAC8 Q9BY41 2/20 0.38
HDAC6 Q9UBN7 2/20 0.38
PLIN1 O60240 2/20 0.38
RECQL P46063 2/20 0.38
PLIN5 Q00G26 2/20 0.38
ABHD5 Q8WTS1 2/20 0.38
MCL1 Q07820 2/20 0.38
TNKS O95271 1/20 0.38
HCAR2 Q8TDS4 1/20 0.38
HDAC7 Q8WUI4 1/20 0.38
HDAC10 Q969S8 1/20 0.38
HDAC11 Q96DB2 1/20 0.38

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
SCHEMBL1904233 0.90 CYP1A2 (0.55) CYP1A2ALDH1A1LMNAMAPTHDAC3
Vinyl Chloride SCHEMBL11432622 0.85 CYP1A2 (0.50) CYP1A2ALDH1A1LMNAMAPTHDAC3
Acrylonitrile SCHEMBL28262751 0.82 CYP1A2 (0.44) CYP1A2ALDH1A1LMNAMAPTHDAC3
Acrylonitrile SCHEMBL17443016 0.76 CYP1A2 (0.41) CYP1A2ALDH1A1LMNAMAPTHDAC3
Styrene SCHEMBL4375720 0.76 ALDH1A1 (0.58) CYP1A2ALDH1A1LMNAMAPTHDAC3
SCHEMBL10772380 0.76 CYP1A2 (0.50) CYP1A2ALDH1A1LMNAMAPTHDAC3
(Z)-1,2-Diphenylethene SCHEMBL27758287 0.75 MAOB (0.48) ALDH1A1TSHRMAOB
Styrene SCHEMBL1980399 0.73 ALDH1A1 (0.54) CYP1A2ALDH1A1LMNAMAPTHDAC3
Styrene SCHEMBL157052 0.73 ALDH1A1 (0.54) CYP1A2ALDH1A1LMNAMAPTHDAC3
Styrene SCHEMBL3789273 0.73 ALDH1A1 (0.54) CYP1A2ALDH1A1LMNAMAPTHDAC3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0587701-A1 POLYACETAL RESIN COMPOSITION. DU PONT (US) 1994-03-23 EP claimed