Butanedione

Butanedione

SCHEMBL7585559

CC(=O)C(C)=O.Nc1cc(Cl)nc(C(=O)O)c1Cl

nearest known ligand 0.44

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 4/20 0.44
CYP3A4 P08684 1/20 0.41
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
HSD17B10 Q99714 1/20 0.36
ALDH1A1 P00352 2/20 0.36
MAPK1 P28482 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
HCAR2 Q8TDS4 1/20 0.33
GPR35 Q9HC97 1/20 0.33
NQO2 P16083 1/20 0.32
SLC9A1 P19634 1/20 0.32
S1PR2 O95136 1/20 0.32
KMO O15229 1/20 0.31
GRIN2D O15399 1/20 0.31
GRIN3B O60391 1/20 0.31
LMNA P02545 1/20 0.31
GRIK1 P39086 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
SCHEMBL29390992 0.93 TDP1 (0.50) TDP1CYP3A4MEN1KMT2ACYP2C9
SCHEMBL3218994 0.93 TDP1 (0.50) TDP1CYP3A4MEN1KMT2ACYP2C9
SCHEMBL116082 0.93 TDP1 (0.50) TDP1CYP3A4MEN1KMT2ACYP2C9
SCHEMBL28002634 0.91 TDP1 (0.48) TDP1CYP3A4MEN1KMT2ACYP2C9
Potassium SCHEMBL30575490 0.91 TDP1 (0.48) TDP1CYP3A4MEN1KMT2ACYP2C9
SCHEMBL1404403 0.91 TDP1 (0.48) TDP1CYP3A4MEN1KMT2ACYP2C9
Dimethylamine SCHEMBL17110604 0.90 TDP1 (0.44) TDP1CYP3A4MEN1KMT2ACYP2C9
SCHEMBL20723896 0.84 TDP1 (0.40) TDP1CYP3A4MEN1KMT2ACYP2C9
SCHEMBL16850579 0.84 CYP3A4 (0.36) TDP1CYP3A4MEN1KMT2ACYP2C9
Pyridine SCHEMBL27930335 0.83 TDP1 (0.42) TDP1CYP3A4MEN1KMT2AALDH1A1

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-1246802-A1 4-AMINOPICOLINATES AND THEIR USE AS HERBICIDES Dow Agrosciences LLC (US) 2002-10-09 EP disclosed
WO-2001051468-A1 4-AMINOPICOLINATES AND THEIR USE AS HERBICIDES DOW AGROSCIENCES LLC (US) 2001-07-19 WO disclosed