SCHEMBL11044448

SCHEMBL11044448

Nc1cc(NC(=O)c2ccc(CS(=O)(=O)CCCl)cc2)ccc1S(=O)(=O)O.Nc1cc(NC(=O)c2ccc(CS(=O)(=O)CCCl)cc2)ccc1S(=O)(=O)O.Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 5/20 0.49
TIMP3 P35625 4/20 0.45
CASP6 P55212 1/20 0.45
CTDSP1 Q9GZU7 1/20 0.45
MEN1 O00255 2/20 0.38
USP2 O75604 2/20 0.38
RECQL P46063 2/20 0.38
KMT2A Q03164 2/20 0.38
HSD17B10 Q99714 2/20 0.38
TDP1 Q9NUW8 2/20 0.38
ALDH1A1 P00352 1/20 0.38
HPSE Q9Y251 4/20 0.36
PRMT1 Q99873 2/20 0.36
ENPP3 O14638 1/20 0.36
ENTPD3 O75355 1/20 0.36
NR1I2 O75469 1/20 0.36
PRKD3 O94806 1/20 0.36
TDP2 O95551 1/20 0.36
CBX7 O95931 1/20 0.36
NSD2 O96028 1/20 0.36

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
SCHEMBL11063813 0.94 TIMP3 (0.52) ENPP2TIMP3CASP6CTDSP1MEN1
SCHEMBL11055558 0.92 ENPP2 (0.43) ENPP2TIMP3CASP6CTDSP1MEN1
SCHEMBL11049888 0.89 ENPP2 (0.52) ENPP2TIMP3CASP6CTDSP1MEN1
SCHEMBL11065963 0.87 TIMP3 (0.48) ENPP2TIMP3CASP6CTDSP1MEN1
SCHEMBL11074599 0.87 CASP6 (0.60) ENPP2TIMP3CASP6CTDSP1PRMT1
SCHEMBL10541404 0.87 ENPP2 (0.41) ENPP2TIMP3CASP6CTDSP1MEN1
SCHEMBL11055518 0.86 TIMP3 (0.48) ENPP2TIMP3CASP6CTDSP1MEN1
SCHEMBL11044357 0.85 CASP6 (0.51) ENPP2TIMP3CASP6CTDSP1MEN1
SCHEMBL11061185 0.85 TIMP3 (0.39) ENPP2TIMP3CASP6CTDSP1MEN1
SCHEMBL11058317 0.85 APEX1 (0.57) ENPP2TIMP3CASP6CTDSP1MEN1

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
US-4473498-A Water-soluble, fiber-reactive organic dyestuffs containing a β-chloro-ethylsulfonyl-methyl-benzoic acid amide group HOECHST AKTIENGESELLSCHAFT (DE) 1984-09-25 US disclosed