SCHEMBL4544042

SCHEMBL4544042

COc1ccc(CNN=Cc2ccc[n+](CCCS(=O)(=O)O)c2)cc1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.36
CYP1A2 P05177 1/20 0.36
ALDH1A1 P00352 5/20 0.36
KMT2A Q03164 3/20 0.36
AURKA O14965 2/20 0.36
POLB P06746 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
RAB9A P51151 1/20 0.35
GAA P10253 3/20 0.35
MAPT P10636 3/20 0.35
MEN1 O00255 2/20 0.35
HPGD P15428 2/20 0.35
ALOX12 P18054 2/20 0.35
MIF P14174 1/20 0.35
CA12 O43570 1/20 0.34
CA1 P00915 1/20 0.34
CA2 P00918 1/20 0.34
CA9 Q16790 1/20 0.34
CXCR3 P49682 1/20 0.34
PKM P14618 1/20 0.34

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
SCHEMBL4544035 0.90 PABPC1 (0.40) HTTCYP1A2ALDH1A1KMT2AAURKA
SCHEMBL4544038 0.90 PABPC1 (0.40) HTTCYP1A2ALDH1A1KMT2AAURKA
SCHEMBL3934881 0.86 RAB9A (0.40) CYP1A2ALDH1A1KMT2APOLBSMN1; SMN2
SCHEMBL3936723 0.83 RAB9A (0.39) CYP1A2ALDH1A1KMT2APOLBSMN1; SMN2
SCHEMBL3931435 0.79 MAPT (0.35) ALDH1A1KMT2ASMN1; SMN2RAB9AGAA
SCHEMBL3934158 0.76 MAPT (0.35) ALDH1A1KMT2ASMN1; SMN2RAB9AGAA
SCHEMBL3934874 0.76 PABPC1 (0.41) CYP1A2ALDH1A1KMT2APOLBSMN1; SMN2
SCHEMBL3934875 0.76 PABPC1 (0.41) CYP1A2ALDH1A1KMT2APOLBSMN1; SMN2
SCHEMBL3938946 0.75 CYP1A2 (0.43) CYP1A2KMT2AAURKAPOLBSMN1; SMN2
SCHEMBL3937473 0.74 NOX1 (0.47) ALDH1A1KMT2APOLBSMN1; SMN2RAB9A

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
EP-1847250-B1 Agents for colouring keratin fibres comprising zwitterionic azomethine dyes PROCTER & GAMBLE (US) 2009-12-23 EP disclosed