Acetonitrile

Acetonitrile

SCHEMBL4432375

CC#N.CC#N.NCCNCCN

nearest known ligand 0.62

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 5/20 0.62
CA6 P23280 5/20 0.62
CA7 P43166 5/20 0.62
CA9 Q16790 5/20 0.62
CA14 Q9ULX7 5/20 0.62
CA5B Q9Y2D0 5/20 0.62
MEN1 O00255 2/20 0.62
RECQL P46063 2/20 0.62
KMT2A Q03164 2/20 0.62
CA2 P00918 4/20 0.59
CA4 P22748 4/20 0.59
CA5A P35218 4/20 0.59
LMNA P02545 3/20 0.59
CA3 P07451 3/20 0.59
TDP1 Q9NUW8 3/20 0.59
ALOX15 P16050 3/20 0.59
CA1 P00915 2/20 0.59
ALDH1A1 P00352 1/20 0.59
TP53 P04637 1/20 0.59
KDM4E B2RXH2 1/20 0.56

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 SCHEMBL4435783 1.00 CA12 (0.62) CA12CA6CA7CA9CA14
Acetonitrile SCHEMBL11078881 1.00 CA12 (0.62) CA12CA6CA7CA9CA14
Acetic Acid SCHEMBL27916731 0.85 CA12 (0.46) CA12CA6CA7CA9CA14
Water SCHEMBL28094725 0.83
Thiocyanic Acid SCHEMBL5827438 0.81 CA12 (0.62) CA12CA6CA7CA9CA14
SCHEMBL28247367 0.81 CA12 (0.62) CA12CA6CA7CA9CA14
SCHEMBL1264138 0.80 CA12 (0.58) CA12CA6CA7CA9CA14
Trientine SCHEMBL28812881 0.79 CA12 (0.92) CA12CA6CA7CA9CA14
Trientine SCHEMBL28973028 0.79 CA12 (0.92) CA12CA6CA7CA9CA14
Trientine SCHEMBL1625690 0.79 CA12 (0.92) CA12CA6CA7CA9CA14

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101675025-B Method for producing tetraethylenepentamine BASF SE 2015-04-08 CN claimed
CN-101675026-A Production method for ethyleneamine mixtures BASF SE 2010-03-17 CN claimed
CN-101675025-A Method for producing tetraethylenepentamine BASF SE 2010-03-17 CN claimed
CN-101622224-B The novel method of TETA is produced by EDDN BASF SE (DE) 2015-10-07 CN disclosed
CN-101675025-B Method for producing tetraethylenepentamine BASF SE 2015-04-08 CN disclosed
CN-101675025-B Method for producing tetraethylenepentamine BASF SE 2015-04-08 CN disclosed
CN-101675026-A Production method for ethyleneamine mixtures BASF SE 2010-03-17 CN disclosed
CN-101675025-A Method for producing tetraethylenepentamine BASF SE 2010-03-17 CN disclosed
CN-101675025-A Method for producing tetraethylenepentamine BASF SE 2010-03-17 CN disclosed
CN-101622224-A Novel method for producing TETA by means of EDDN BASF SE 2010-01-06 CN disclosed
EP-2114857-A1 METHOD FOR PRODUCING TETRAETHYLENEPENTAMINE BASF SE (DE) 2009-11-11 EP disclosed
WO-2008104551-A1 METHOD FOR PRODUCING TETRAETHYLENEPENTAMINE BASF SE (DE) 2008-09-04 WO disclosed