Acetonitrile

Acetonitrile

SCHEMBL28166333

CC#N.O=C(O)CCc1ccccc1C(=O)O

nearest known ligand 0.54

Full drug profile on Sugi Atlas →

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
FOLH1 Q04609 1/20 0.54
KEAP1 Q14145 1/20 0.44
ALDH1A1 P00352 3/20 0.44
LMNA P02545 1/20 0.44
PTGER1 P34995 1/20 0.43
PTGER4 P35408 1/20 0.43
PTGER3 P43115 1/20 0.43
PTGER2 P43116 1/20 0.43
TSHR P16473 1/20 0.42
HPGD P15428 1/20 0.42
HSD17B10 Q99714 1/20 0.42
ALOX15 P16050 1/20 0.42
FFAR1 O14842 6/20 0.42
FFAR4 Q5NUL3 2/20 0.42
SLC16A3 O15427 2/20 0.42
NPSR1 Q6W5P4 1/20 0.42
TSPO P30536 1/20 0.40
DRD3 P35462 1/20 0.40

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
SCHEMBL29062 0.89 FOLH1 (0.66) FOLH1KEAP1ALDH1A1LMNAPTGER1
Acetonitrile SCHEMBL27860599 0.79 FOLH1 (0.49) FOLH1ALDH1A1LMNATSHRHPGD
SCHEMBL8696243 0.79 FOLH1 (0.53) FOLH1KEAP1ALDH1A1PTGER1PTGER4
SCHEMBL30637100 0.79 FOLH1 (0.61) FOLH1KEAP1ALDH1A1TSHRHPGD
SCHEMBL4768892 0.79 ALDH1A1 (0.67) FOLH1ALDH1A1LMNATSHRHPGD
SCHEMBL9759595 0.79 FOLH1 (0.61) FOLH1KEAP1ALDH1A1TSHRHPGD
SCHEMBL7575004 0.79 ALDH1A1 (0.53) FOLH1KEAP1ALDH1A1LMNAPTGER1
SCHEMBL70392 0.78 FOLH1 (0.76) FOLH1ALDH1A1TSHRHPGDALOX15
SCHEMBL30365583 0.78 FOLH1 (0.76) FOLH1ALDH1A1TSHRHPGDALOX15
Phthalic Acid SCHEMBL2317721 0.78 ALDH1A1 (0.70) ALDH1A1TSHRHPGDHSD17B10ALOX15

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-107024834-A Compound and coloured composition 住友化学株式会社 2017-08-08 CN disclosed