Acetonitrile

Acetonitrile

SCHEMBL28212581

CC#N.O=[N+]([O-])c1ccccc1[N+](=O)[O-]

nearest known ligand 0.58

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Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 1/20 0.58
ALDH1A1 P00352 7/20 0.57
HPGD P15428 1/20 0.57
TDP1 Q9NUW8 5/20 0.54
TSHR P16473 4/20 0.48
MEN1 O00255 1/20 0.48
KMT2A Q03164 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
GPR35 Q9HC97 1/20 0.48
PLAU P00749 1/20 0.47
L3MBTL1 Q9Y468 2/20 0.46
NPC1 O15118 1/20 0.45
RECQL P46063 1/20 0.45
RAB9A P51151 1/20 0.45
CYP3A4 P08684 1/20 0.45
CUL4A Q13619 1/20 0.45
MAPK1 P28482 1/20 0.44
CASP7 P55210 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
Acetonitrile SCHEMBL28203864 0.87 HSD17B10 (0.80) HSD17B10ALDH1A1HPGDTDP1TSHR
Water SCHEMBL27294136 0.87 HSD17B10 (0.64) HSD17B10ALDH1A1HPGDTDP1TSHR
Hydrogen Sulfide SCHEMBL28247404 0.86 ALDH1A1 (0.57) HSD17B10ALDH1A1HPGDTDP1TSHR
Thiocyanic Acid SCHEMBL29001102 0.86 ALDH1A1 (0.57) HSD17B10ALDH1A1HPGDTDP1TSHR
Acetonitrile SCHEMBL27939307 0.86 VCAM1 (0.51) HSD17B10ALDH1A1HPGDTDP1TSHR
Nitrogen SCHEMBL7897564 0.85 HSD17B10 (0.61) HSD17B10ALDH1A1HPGDTDP1TSHR
Ethane SCHEMBL27611887 0.85 HSD17B10 (0.68) HSD17B10ALDH1A1HPGDTDP1TSHR
SCHEMBL29577518 0.84 HSD17B10 (0.67) HSD17B10ALDH1A1HPGDTDP1TSHR
SCHEMBL22566 0.84 HSD17B10 (0.67) HSD17B10ALDH1A1HPGDTDP1TSHR
SCHEMBL16355165 0.84 HSD17B10 (0.67) HSD17B10ALDH1A1HPGDTDP1TSHR

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
CN-108004285-A Culture medium for producing glucosamine and application thereof 元智大学 2018-05-08 CN disclosed