Acetonitrile

Acetonitrile

SCHEMBL9498906

CC#N.N#Cc1ccc(C#N)c(C#N)c1C#N

nearest known ligand 0.40

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.40
KDM4E B2RXH2 5/20 0.40
TSHR P16473 1/20 0.40
USP2 O75604 1/20 0.40
AR P10275 4/20 0.38
PGR P06401 2/20 0.38
IMPDH2 P12268 1/20 0.35
IMPDH1 P20839 1/20 0.35
TRPV4 Q9HBA0 2/20 0.34
GAA P10253 3/20 0.33
MEN1 O00255 2/20 0.33
KMT2A Q03164 2/20 0.33
MAPT P10636 2/20 0.33
UPP1 Q16831 1/20 0.33
LMNA P02545 1/20 0.33
HPGD P15428 1/20 0.33
CACNA1B Q00975 1/20 0.33
APBA1 Q02410 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.32
HIF1A Q16665 1/20 0.32

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
SCHEMBL31399295 0.91 TSHR (0.39) ALDH1A1KDM4ETSHRUSP2AR
SCHEMBL152358 0.91 TSHR (0.39) ALDH1A1KDM4ETSHRUSP2AR
Hexamethylbenzene SCHEMBL4271177 0.86 TSHR (0.44) ALDH1A1KDM4ETSHRUSP2AR
SCHEMBL17570552 0.81 TSHR (0.46) ALDH1A1KDM4ETSHRUSP2AR
SCHEMBL10766410 0.79 TSHR (0.44) ALDH1A1KDM4ETSHRUSP2AR
SCHEMBL9843268 0.78 AR (0.33) ALDH1A1KDM4ETSHRARPGR
SCHEMBL17570551 0.78 TSHR (0.42) ALDH1A1KDM4ETSHRUSP2AR
SCHEMBL5175211 0.78 ALDH1A1 (0.50) ALDH1A1KDM4ETSHRGAAMEN1
SCHEMBL20690651 0.77 AR (0.42) ALDH1A1KDM4ETSHRARPGR
SCHEMBL18637138 0.76 TRPV4 (0.37) ALDH1A1KDM4EUSP2ARPGR

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
US-5242830-A Detection of impact with fluorescent indicators by embedding microcapsules and releasing HUTCHINSON (FR) 1993-09-07 US disclosed