SCHEMBL8540296

SCHEMBL8540296

O=[N+]([O-])c1cc([N+](=O)[O-])c(SCCO)cc1SCCO

nearest known ligand 0.60

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA2 P00918 2/20 0.60
ALDH1A1 P00352 6/20 0.55
MAPT P10636 4/20 0.55
RAB9A P51151 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.49
GSTP1 P09211 3/20 0.42
GSTM2 P28161 3/20 0.42
KDM4E B2RXH2 1/20 0.42
ATM Q13315 1/20 0.41
APEX1 P27695 1/20 0.41
TDP1 Q9NUW8 1/20 0.39
TXNRD1 Q16881 1/20 0.39
TXNRD3 Q86VQ6 1/20 0.39
TXNRD2 Q9NNW7 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
SCHEMBL8350043 0.81 CA2 (0.54) CA2ALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL832001 0.81 ALDH1A1 (0.71) CA2ALDH1A1MAPTL3MBTL1TDP1
SCHEMBL8944099 0.81 ALDH1A1 (0.59) CA2ALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL11876450 0.80 CA2 (0.68) CA2ALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL12291532 0.80 CA2 (0.63) CA2ALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL10888237 0.80 ALDH1A1 (0.58) CA2ALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL8285548 0.80 CA2 (0.63) CA2ALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL8446872 0.80 ALDH1A1 (0.58) CA2ALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL8427051 0.79 CA2 (0.62) CA2ALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL7458037 0.78 CA2 (0.57) CA2ALDH1A1MAPTRAB9AL3MBTL1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0591059-B1 Use of sulfur-containing metaphenylenediamines for dyeing keratinic fibers and new sulfur-containing metaphenylenediamines OREAL (FR) 1998-04-15 EP disclosed
US-5534036-A Keratinous fiber dyeing methods and compositions which contain sulfated methaphenylenediamine couplers in combination with oxidation dye precursors L'OREAL (FR) 1996-07-09 US disclosed
EP-0591059-A1 Use of sulfur-containing metaphenylenediamines for dyeing keratinic fibers and new sulfur-containing metaphenylenediamines L'OREAL (FR) 1994-04-06 EP disclosed