Butanedione

Butanedione

SCHEMBL5315580

CC(=O)C(C)=O.NN=NCc1ccccc1

nearest known ligand 0.48

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 1/20 0.48
ALDH1A1 P00352 2/20 0.42
ALPI P09923 1/20 0.41
PKM P14618 1/20 0.41
PTGS1 P23219 1/20 0.41
XIAP P98170 1/20 0.41
SLC7A5 Q01650 1/20 0.41
GRIN2B Q13224 3/20 0.41
GRIN1 Q05586 2/20 0.40
LMNA P02545 1/20 0.40
CES2 O00748 2/20 0.39
CES1 P23141 2/20 0.39
AKR1B1 P15121 1/20 0.39
SCN2A Q99250 1/20 0.39
KDM4E B2RXH2 1/20 0.38
F2 P00734 1/20 0.38
PRSS1 P07477 1/20 0.38
PRSS2 P07478 1/20 0.38
PRSS3 P35030 1/20 0.38
KMT2A Q03164 1/20 0.37

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
Alcohol SCHEMBL3173331 0.88 NOS2 (0.47) NOS2ALDH1A1GRIN2BGRIN1F2
SCHEMBL3338115 0.85 GRIN2B (0.45) NOS2ALDH1A1GRIN2BGRIN1
SCHEMBL7546087 0.85 GRIN2B (0.45) NOS2ALDH1A1GRIN2BGRIN1
Nitrogen SCHEMBL4074240 0.81 GRIN2B (0.42) NOS2ALDH1A1GRIN2BGRIN1
SCHEMBL7095729 0.72 NOS2 (0.57) NOS2ALDH1A1GRIN2BGRIN1LMNA
SCHEMBL7095730 0.72 NOS2 (0.57) NOS2ALDH1A1GRIN2BGRIN1LMNA
SCHEMBL4416045 0.72 NOS2 (0.43) NOS2ALDH1A1ALPIPKMPTGS1
SCHEMBL5313132 0.72 NOS2 (0.43) NOS2ALDH1A1LMNAKDM4EKMT2A
SCHEMBL1040588 0.71 NOS2 (0.50) NOS2ALDH1A1ALPIPKMPTGS1
SCHEMBL17178869 0.71 ALDH1A1 (0.52) NOS2ALDH1A1GRIN2BGRIN1PRSS1

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
WO-2007056569-A2 LIGHT RESPONSIVE SELF-TANNING PRODUCTS AND METHODS FOR USE SCALES-MEDEIROS VIRGINIA (US) 2007-05-18 WO claimed
WO-2007056569-A2 LIGHT RESPONSIVE SELF-TANNING PRODUCTS AND METHODS FOR USE SCALES-MEDEIROS VIRGINIA (US) 2007-05-18 WO disclosed