Butanedione

Butanedione

SCHEMBL28856352

CC(=O)C(C)=O.O=C=Nc1cccc(N=C=O)c1

nearest known ligand 0.46

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 3/20 0.46
TRPA1 O75762 1/20 0.46
MAPK1 P28482 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
NOS1 P29475 5/20 0.43
GABRA1 P14867 1/20 0.39
GABRB2 P47870 1/20 0.39
TSHR P16473 1/20 0.38
CRHR1 P34998 5/20 0.33
MAPT P10636 2/20 0.33
NOS3 P29474 1/20 0.33
NOS2 P35228 1/20 0.33
GAA P10253 2/20 0.32
MEN1 O00255 1/20 0.32
NPC1 O15118 1/20 0.32
ALDH1A1 P00352 1/20 0.32
POLB P06746 1/20 0.32
THRB P10828 1/20 0.32
PLCG1 P19174 1/20 0.32
RAB9A P51151 1/20 0.32

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
SCHEMBL10615043 0.87 TDP1 (0.54) CYP3A4TRPA1MAPK1TDP1NOS1
SCHEMBL27873 0.87 TDP1 (0.54) CYP3A4TRPA1MAPK1TDP1NOS1
SCHEMBL27621561 0.84 TDP1 (0.52) CYP3A4TRPA1MAPK1TDP1NOS1
SCHEMBL60465 0.82 KMT2A (0.47) CYP3A4TRPA1MAPK1TDP1NOS1
Ethylene SCHEMBL10425506 0.82 TDP1 (0.50) CYP3A4TRPA1MAPK1TDP1NOS1
Benzene SCHEMBL28141723 0.78 MAPK1 (0.47) CYP3A4TRPA1MAPK1TDP1NOS1
SCHEMBL11918198 0.78 TDP1 (0.47) CYP3A4TRPA1MAPK1TDP1NOS1
SCHEMBL12927928 0.78 MAPT (0.56) MAPTNPC1ALDH1A1POLBRAB9A
SCHEMBL30318924 0.78 MAPT (0.56) MAPTNPC1ALDH1A1POLBRAB9A
SCHEMBL1046632 0.78 TDP1 (0.48) CYP3A4TRPA1MAPK1TDP1NOS1

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-115141593-A Adhesive for formaldehyde-free plant fibers and preparation method thereof 郦玉孺 2022-10-04 CN disclosed