SCHEMBL141079

SCHEMBL141079

O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1.[Na+]

nearest known ligand 0.57

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
P2RY12 known ✓ Q9H244 2/20 0.51
P2RY2 known ✓ P41231 1/20 0.48
MAPT P10636 7/20 0.57
MEN1 O00255 6/20 0.57
KMT2A Q03164 6/20 0.57
MAPK1 P28482 4/20 0.57
TDP1 Q9NUW8 4/20 0.55
POLB P06746 2/20 0.55
GFER P55789 2/20 0.55
L3MBTL1 Q9Y468 4/20 0.54
ALDH1A1 P00352 2/20 0.54
WNK1 Q9H4A3 1/20 0.52
HCAR3 P49019 1/20 0.50
CTSV O60911 1/20 0.50
CTSL P07711 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.49
CASP7 P55210 1/20 0.49
HPGD P15428 1/20 0.48
ALOX12 P18054 1/20 0.48

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
SCHEMBL29357322 1.00 MAPT (0.57) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL141080 0.89 NT5E (0.60) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL29465202 0.88 MAPT (0.62) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL108329 0.88 NT5E (0.61) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL16147671 0.88 NT5E (0.61) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL141081 0.87 NT5E (0.60) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL141078 0.87 NT5E (0.60) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL3272499 0.85 MAPT (0.73) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL293916 0.84 MAPT (0.72) MAPTMEN1KMT2AMAPK1TDP1
SCHEMBL10720749 0.84 MAPT (0.63) MAPTMEN1KMT2AMAPK1TDP1

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 123 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2930126-B1 Fashionable aerosol dye HENKEL AG & CO KGAA (DE) 2019-10-09 EP claimed
US-10259946-B1 Sealing agents, methods of making and uses thereof James Hardie Technology Limited (IE) 2019-04-16 US disclosed
US-9693937-B2 Foil applicator HENKEL AG & CO. KGAA (DE) 2017-07-04 US disclosed
US-9173829-B2 Compositions for dyeing keratin fibers HENKEL AG & CO. KGAA (DE) 2015-11-03 US disclosed
US-9161898-B2 Compositions for colouring keratin fibres HENKEL AG & CO. KGAA (DE) 2015-10-20 US disclosed
US-20150174019-A1 FOIL APPLICATOR HENKEL AG & CO. KGAA (DE) 2015-06-25 US disclosed
EP-2852440-A1 SOLUBLE SOLID HAIR COLORING ARTICLE The Procter & Gamble Company (US) 2015-04-01 EP disclosed
US-20140298592-A1 COMPOSITIONS FOR DYEING KERATIN FIBERS HENKEL AG & CO. KGAA (DE) 2014-10-09 US disclosed
US-20140290690-A1 COMPOSITIONS FOR COLOURING KERATIN FIBRES HENKEL AG & CO. KGAA (DE) 2014-10-02 US disclosed
US-8632612-B2 Compositions for dyeing keratin fibers SEGETIS, INC. (US) 2014-01-21 US disclosed
US-6558433-B2 Oxidation hair dye WELLA AG (DE) 2003-05-06 US disclosed
US-20030041392-A1 Process for making 1,4-diamino-2-methoxymethylbenzene and salts thereof and compositions and methods for dyeing keratin fibers containing same Wella GmbH (DE) 2003-03-06 US disclosed
US-20020189031-A1 Use of salts for improving the absorption qualities of anionic direct dyes WELLA AKTIENGESELLSCHAFT (DE) 2002-12-19 US disclosed
US-6485529-B1 Agent and method for coloring fibers WELLA AKTIENGESELLSCHAFT (DE) 2002-11-26 US disclosed
US-20020170125-A1 Bridged diaminopyrazole compounds and dye compositions containing same HFC PRESTIGE INTERNATIONAL OPERATIONS SWITZERLAND SÀRL (CH) 2002-11-21 US disclosed
US-6461390-B1 Process for making 2-aminomethyl-1, 4-diaminobenzene and its salts and compositions and methods for dyeing keratin fibers using same WELLA AKTIENGESELLSCHAFT (DE) 2002-10-08 US disclosed
US-6379400-B1 DYEING FIBERS, SOLVENT OF WATER OR ALCOHOL AND NITROANILINE DYE WELLA AKTIENGESELLSCHAFT (DE) 2002-04-30 US disclosed
US-6361571-B1 USING TAUTOMERIC NONOXIDATIVE DYES AND POLYMETHINE DYES WELLA AKTIENGESELLSCHAFT (DE) 2002-03-26 US disclosed
US-6171347-B1 REMOVAL OF HAIR COLOR TO BE WORN FOR ONLY A SHORT PERIOD OF TIME UNDER MILD, GENTLE CONDITIONS BY USING A COMBINATION OF A SUITABLE REDUCTONE, SUCH AS ASCORBIC ACID, AND/OR A THIOL AND/OR A SULFITE WELLA AKTIENGESELLSCHAFT (DE) 2001-01-09 US disclosed
US-6106579-A MIXTURE OF OXOCARBOXYLIC ACID AND REDUCING AGENT WELLA AKTIENGESELLSCHAFT (DE) 2000-08-22 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20140290690-A1 COMPOSITIONS FOR COLOURING KERATIN FIBRES KRT18, DSG1, PKN1 P2RY12 4341/4885P2RY2 4746/4885MAPT 546/4885
US-20140298592-A1 COMPOSITIONS FOR DYEING KERATIN FIBERS KRT18, PKN3, IK P2RY12 4851/4885P2RY2 4839/4885MAPT 2581/4885
US-20030041392-A1 Process for making 1,4-diamino-2-methoxymethylbenzene and salts thereof and compositions and methods for dyeing keratin fibers containing same KRT18, SCNN1B, DDAH1 P2RY12 3799/4885P2RY2 3457/4885MAPT 2639/4885
US-20020170125-A1 Bridged diaminopyrazole compounds and dye compositions containing same ALK, DDC, CBR1 P2RY12 4002/4885P2RY2 2091/4885MAPT 4236/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.