Acetonitrile

Acetonitrile

SCHEMBL9547295

C=CCOC(=O)NCCOC(=O)OCC=C.CC#N

nearest known ligand 0.35

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Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ACHE P22303 8/20 0.34
HRH4 Q9H3N8 2/20 0.32
HRH3 Q9Y5N1 2/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
ERN1 O75460 2/20 0.32
TSHR P16473 1/20 0.31
MAPT P10636 1/20 0.31
CACNA1B Q00975 1/20 0.31
APBA1 Q02410 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
CASP1 P29466 1/20 0.30

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
SCHEMBL9547223 0.91 MEN1 (0.36) ACHEHRH4HRH3MEN1KMT2A
Acetonitrile SCHEMBL9547281 0.83 CHRNB2 (0.40) ACHEMEN1KMT2AERN1TSHR
SCHEMBL21055715 0.79 THRB (0.41) ACHEHRH4HRH3ERN1TSHR
Acetonitrile SCHEMBL9547113 0.79 HRH4 (0.32) ACHEHRH4HRH3ERN1
SCHEMBL21123112 0.76 ACHE (0.33) ACHEHRH4HRH3MEN1KMT2A
SCHEMBL13055388 0.76 MAPT (0.42) ACHEHRH4HRH3MEN1KMT2A
SCHEMBL19258784 0.76 TSHR (0.47) ACHEHRH4HRH3MEN1KMT2A
SCHEMBL8868991 0.75 MAPT (0.41) MEN1KMT2ATDP1ERN1TSHR
Acetonitrile SCHEMBL9547088 0.75 MAPT (0.39) MEN1KMT2ATDP1TSHRMAPT
SCHEMBL21693833 0.75 ACHE (0.40) ACHEMEN1KMT2ATSHRL3MBTL1

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
WO-1993023402-A1 3-AZETIDINYLTHIO-CARBAPENEME DERIVATIVES, THEIR PREPARATION AND USE AS ANTIMICROBIAL AGENTS FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1993-11-25 WO disclosed