Acetonitrile

Acetonitrile

SCHEMBL7707679

CC#N.CCCNC1=NC=CC(CC#N)N1c1nc2ccccc2s1

nearest known ligand 0.36

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 8/20 0.35
NPC1 O15118 7/20 0.35
SMN1; SMN2 Q16637 4/20 0.35
POLB P06746 2/20 0.35
CYP1A2 P05177 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
LMNA P02545 5/20 0.35
MAPT P10636 5/20 0.35
KDM4E B2RXH2 3/20 0.33
KMT2A Q03164 3/20 0.33
MEN1 O00255 2/20 0.33
ALDH1A1 P00352 2/20 0.32
HTT P42858 1/20 0.32
ESR1 P03372 1/20 0.31
JMJD7 P0C870 1/20 0.31
GAA P10253 1/20 0.31
HPGD P15428 1/20 0.31
STAT3 P40763 1/20 0.31

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
SCHEMBL4187924 0.98 RAB9A (0.36) RAB9ANPC1SMN1; SMN2POLBCYP1A2
SCHEMBL4192273 0.88 MAPK9 (0.39) RAB9ANPC1SMN1; SMN2POLBCYP1A2
SCHEMBL4187935 0.88 ILK (0.38) RAB9ANPC1SMN1; SMN2POLBCYP1A2
SCHEMBL4197422 0.88 SMN1; SMN2 (0.41) RAB9ANPC1SMN1; SMN2POLBCYP1A2
SCHEMBL4186367 0.86 ILK (0.37) POLBLMNAMAPTKDM4EALDH1A1
SCHEMBL4192472 0.86 NPC1 (0.46) RAB9ANPC1SMN1; SMN2CYP1A2CYP2D6
SCHEMBL4197304 0.86 ILK (0.40) RAB9ANPC1SMN1; SMN2POLBLMNA
SCHEMBL4199489 0.86 KMT2A (0.37) RAB9ANPC1SMN1; SMN2POLBCYP1A2
SCHEMBL4190183 0.85 MAPT (0.40) RAB9ANPC1SMN1; SMN2POLBCYP1A2
SCHEMBL7706938 0.84 KMT2A (0.37) RAB9ANPC1SMN1; SMN2POLBCYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1240164-A1 BENZAZOLE DERIVATIVES AND THEIR USE AS JNK MODULATORS Applied Research Systems ARS Holding N.V. (AN) 2002-09-18 EP claimed
WO-2001047920-A1 BENZAZOLE DERIVATIVES AND THEIR USE AS JNK MODULATORS APPLIED RESEARCH SYSTEMS ARS HOLDING N.V. (AN) 2001-07-05 WO claimed