Acetonitrile

Acetonitrile

SCHEMBL18764741

C=CC(=O)Nc1ccccc1[N+](=O)[O-].CC#N

nearest known ligand 0.54

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.54
MEN1 O00255 1/20 0.54
RAB9A P51151 3/20 0.49
NPC1 O15118 3/20 0.49
CTDSP1 Q9GZU7 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
RORC P51449 1/20 0.48
PDK1 Q15118 1/20 0.48
PDK2 Q15119 1/20 0.48
PDK3 Q15120 1/20 0.48
PDK4 Q16654 1/20 0.48
KCNMA1 Q12791 1/20 0.48
ALDH1A1 P00352 3/20 0.47
CYP2C9 P11712 2/20 0.47
CYP2C19 P33261 2/20 0.47
POLB P06746 1/20 0.47
PHGDH O43175 1/20 0.47
MAPT P10636 2/20 0.46
MAPK1 P28482 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46

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
SCHEMBL195876 0.91 KMT2A (0.63) KMT2AMEN1RAB9ANPC1RORC
SCHEMBL29505642 0.91 KMT2A (0.63) KMT2AMEN1RAB9ANPC1RORC
SCHEMBL29505853 0.77 MAPT (0.51) KMT2ARAB9ANPC1ALDH1A1MAPT
SCHEMBL18764684 0.77 MAPT (0.51) KMT2ARAB9ANPC1ALDH1A1MAPT
SCHEMBL11754251 0.77 KMT2A (0.59) KMT2AMEN1RAB9ANPC1PDK1
SCHEMBL6377318 0.75 KMT2A (0.71) KMT2AMEN1RAB9ANPC1TDP1
SCHEMBL18256222 0.74 ALDH1A1 (0.56) KMT2AMEN1RAB9ANPC1CTDSP1
SCHEMBL22807394 0.74 ALDH1A1 (0.71) KMT2ARAB9ANPC1KCNMA1ALDH1A1
SCHEMBL733777 0.74 KMT2A (0.69) KMT2AMEN1RAB9ANPC1PDK1
SCHEMBL5797988 0.74 KMT2A (0.69) KMT2AMEN1RAB9ANPC1TDP1

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-3365339-A1 NOVEL FERROPORTIN INHIBITORS Vifor (International) AG (CH) 2018-08-29 EP disclosed
WO-2017068090-A1 NOVEL FERROPORTIN INHIBITORS VIFOR (INTERNATIONAL) AG (CH) 2017-04-27 WO disclosed