SCHEMBL4802117

SCHEMBL4802117

CC(CCC(=O)O)NS(=O)(=O)c1ccc2c([N+](=O)[O-])cccc2c1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ADAMTS4 O75173 2/20 0.41
HTR2A P28223 1/20 0.41
HTR2C P28335 1/20 0.41
HTR7 P34969 1/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
ALDH3A1 P30838 1/20 0.41
ALDH1A1 P00352 2/20 0.40
HTT P42858 1/20 0.40
MMP9 P14780 1/20 0.40
MMP8 P22894 1/20 0.40
MMP13 P45452 1/20 0.40
KDM4E B2RXH2 1/20 0.39
POLB P06746 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
MAPK1 P28482 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39

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
SCHEMBL27488382 0.81 ALDH1A1 (0.59) ADAMTS4HTR2AHTR2CHTR7L3MBTL1
SCHEMBL4802102 0.79 ALDH1A1 (0.53) L3MBTL1ALDH1A1HTTTDP1MAPK1
SCHEMBL8973925 0.78 KMT2A (0.49) ALDH1A1KDM4ETDP1MAPK1
SCHEMBL27561487 0.73 SMN1; SMN2 (0.69) ADAMTS4L3MBTL1ALDH1A1MMP9MMP8
SCHEMBL2993376 0.72 ALDH1A1 (0.67) L3MBTL1ALDH1A1HTTTDP1MAPK1
SCHEMBL9734100 0.71 ALDH1A1 (0.56) L3MBTL1ALDH1A1TDP1SMN1; SMN2
SCHEMBL28470101 0.70 ALDH1A1 (0.54) L3MBTL1ALDH1A1TDP1SMN1; SMN2
SCHEMBL18758786 0.69 ALDH1A1 (0.47) L3MBTL1ALDH1A1POLBTDP1SMN1; SMN2
SCHEMBL28472152 0.68 ALDH1A1 (0.56) ALDH1A1POLBTDP1SMN1; SMN2
SCHEMBL8973579 0.68 ALDH1A1 (0.56) ALDH1A1TDP1SMN1; SMN2

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
WO-2008030120-A1 A METHOD FOR THE FLUORESCENT DETECTION OF NITROREDUCTASE ACTIVITY USING NITRO-SUBSTITUTED AROMATIC COMPOUNDS AUCKLAND UNISERVICES LIMITED (NZ) 2008-03-13 WO claimed