SCHEMBL8645124

SCHEMBL8645124

O=[N+]([O-])c1cc(NCCCO)ccc1NCCO

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.61
TSHR P16473 1/20 0.61
TDP1 Q9NUW8 1/20 0.61
PRSS1 P07477 4/20 0.52
PKM P14618 2/20 0.52
MAPT P10636 4/20 0.50
KAT2B Q92831 3/20 0.50
HCAR3 P49019 2/20 0.50
BCL6 P41182 1/20 0.49
BCOR Q6W2J9 1/20 0.49
GSTM2 P28161 1/20 0.48
RAB9A P51151 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.47
POLB P06746 1/20 0.47

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
SCHEMBL7031913 1.00 ALDH1A1 (0.61) ALDH1A1TSHRTDP1PRSS1PKM
SCHEMBL8645160 0.97 ALDH1A1 (0.57) ALDH1A1TSHRTDP1PRSS1PKM
SCHEMBL29392416 0.94 ALDH1A1 (0.68) ALDH1A1TSHRTDP1PRSS1PKM
SCHEMBL127370 0.94 ALDH1A1 (0.68) ALDH1A1TSHRTDP1PRSS1PKM
SCHEMBL1814295 0.94 ALDH1A1 (0.55) ALDH1A1TSHRTDP1PRSS1PKM
SCHEMBL7095920 0.87 ALDH1A1 (0.60) ALDH1A1TSHRTDP1PRSS1PKM
SCHEMBL11771596 0.87 KAT2B (0.52) ALDH1A1TSHRTDP1PRSS1PKM
SCHEMBL109663 0.87 HTT (0.58) ALDH1A1TSHRTDP1PRSS1MAPT
SCHEMBL9748805 0.86 ALDH1A1 (0.58) ALDH1A1TSHRTDP1PKMMAPT
SCHEMBL9776282 0.86 HCAR3 (0.58) ALDH1A1TSHRTDP1PKMMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0646108-B1 HYDROXYPROPYLATED 2-NITRO-P-PHENYLENEDIAMINES, PREPARATION METHOD THEREFOR AND USE THEREOF FOR DYEING KERATIN FIBRES OREAL (FR) 1998-10-14 EP disclosed
US-5792221-A DYEING GRAY TO WHITE HAIR BLUE THROUGH PURPLISH-BLUE SHADES; WATER SOLUBILITY; WASH- AND COLORFASTNESS; WEATHERPROOFING; SWEAT RESISTANCE L'OREAL (FR) 1998-08-11 US disclosed
EP-0646108-A1 HYDROXYPROPYLATED 2-NITRO-P-PHENYLENEDIAMINES, PREPARATION METHOD THEREFOR AND USE THEREOF FOR DYEING KERATIN FIBRES L'OREAL (FR) 1995-04-05 EP disclosed
WO-1994000414-A1 HYDROXYPROPYLATED 2-NITRO-P-PHENYLENEDIAMINES, PREPARATION METHOD THEREFOR AND USE THEREOF FOR DYEING KERATIN FIBRES L'OREAL (FR) 1994-01-06 WO disclosed