SCHEMBL1435929

SCHEMBL1435929

O=[N+]([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(S(=O)(=O)[O-])c1.[Na+]

nearest known ligand 0.54

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 20)

geneUniProtsupporting neighboursconfidence
▸ THRB known ✓ P10828 4/20 0.46
▸ CYP1A2 P05177 2/20 0.54
▸ CYP2C9 P11712 2/20 0.54
▸ TSHR P16473 2/20 0.54
▸ CYP2C19 P33261 2/20 0.54
▸ HSD17B10 Q99714 2/20 0.54
▸ CYP3A4 P08684 1/20 0.54
▸ CYP2D6 P10635 1/20 0.54
▸ HPGD P15428 1/20 0.54
▸ ALOX15 P16050 1/20 0.54
▸ ALOX12 P18054 1/20 0.54
▸ CSNK2A1 P68400 1/20 0.54
▸ PRMT1 Q99873 1/20 0.51
▸ PTPRA P18433 1/20 0.49
▸ PTPRB P23467 1/20 0.49
▸ HIF1A Q16665 1/20 0.49
▸ RAPGEF4 Q8WZA2 1/20 0.49
▸ MAPT P10636 4/20 0.49
▸ KMT2A Q03164 3/20 0.49
▸ MPL P40238 2/20 0.49

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
SCHEMBL3188963 0.92 CYP1A2 (0.62) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL107958 0.90 CYP1A2 (0.63) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL107959 0.90 CYP1A2 (0.63) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL1435931 0.89 CYP1A2 (0.62) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL1435926 0.89 CYP1A2 (0.62) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL24026725 0.83 HPGD (0.51) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL11854033 0.82 HPGD (0.56) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL4853053 0.81 CYP1A2 (0.67) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL29358115 0.81 CYP1A2 (0.67) CYP1A2CYP2C9TSHRCYP2C19HSD17B10
SCHEMBL7113084 0.81 HPGD (0.57) CYP1A2CYP2C9TSHRCYP2C19HSD17B10

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 33 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-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-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
EP-1844109-B1 USE OF CATIONIC AZACYANINE DYES FOR COLORING KERATIN FIBERS PROCTER & GAMBLE (US) 2011-03-30 — — EP disclosed
US-7658771-B2 Coloring agents for keratin fibers THE PROCTER & GABLE COMPANY (US) 2010-02-09 — — US disclosed
US-20100021396-A1 TINTING MOUSSE HENKEL AG & CO. KGAA (DE) 2010-01-28 — — US disclosed
US-7597898-B2 A container is filled with a mixture of a cationic cellulose derivative (Polyquaternium), chitosans, one acid for neutralizing, a solvent, pumping with or without a propellant; film-forming nonionic polymer improves hair fixing properties, nondepositing; hair dyes WELLA AG (DE) 2009-10-06 — — US disclosed
US-20090158532-A1 For the simultaneous lightening and coloring of keratin fibers; oxidizing agent and azo dye such as 2-[{4-[(4,5-dimethyl-1,3-thiazol-2-yl) diazenyl ]phenyl}(ethyl)amino]-N,N,N-trimethylethanaminium bromide WELLA OPERATIONS US, LLC 2009-06-25 — — US disclosed
EP-1759685-A1 Agent for simultaneous lightening and coloring of keratin fibres containing a sulfamate bleach booster Wella Aktiengesellschaft (DE) 2007-03-07 — — EP disclosed
US-20070022545-A1 Use of cationic azacyanine dyes for coloring keratin fibers PROCTER & GAMBLE COMPANY, THE 2007-02-01 — — US disclosed
US-20070011821-A1 Agents for coloring keratin fibers WELLA OPERATIONS US, LLC 2007-01-18 — — US disclosed
US-20070000071-A1 Colorants comprising cationic azacyanine dyes PROCTER & GAMBLE COMPANY, THE 2007-01-04 — — US disclosed
US-20050226838-A1 Hair treatment compositions containing N-hydroxy-alkyl-O-benzyl chitosans and methods of using same WELLA AG (DE) 2005-10-13 — — US disclosed
US-20040228809-A1 A container is filled with a mixture of a cationic cellulose derivative (Polyquaternium), chitosans, one acid for neutralizing, a solvent, pumping with or without a propellant; film-forming nonionic polymer improves hair fixing properties, nondepositing; hair dyes Wella GmbH (DE) 2004-11-18 — — US disclosed
US-20040037786-A1 Aerosol foam product for hair treatment WELLA AKTIENGESELLSCHAFT (DE) 2004-02-26 — — US disclosed
US-20030215479-A1 Process for manufacture of hair or skin cosmetic products using apparatuses with microstructured units WELLA AKTIENGESELLSCHART (DE) 2003-11-20 — — US disclosed
US-6485529-B1 Agent and method for coloring fibers WELLA AKTIENGESELLSCHAFT (DE) 2002-11-26 — — US disclosed
US-6231622-B1 MIXTURES; BLUE COLOR WELLA AKTIENGESELLSCHAFT (DE) 2001-05-15 — — 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 (8 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 THRB 4544/4885CYP1A2 1749/4885CYP2C9 1717/4885
US-20140298592-A1 COMPOSITIONS FOR DYEING KERATIN FIBERS KRT18, PKN3, IK THRB 3252/4885CYP1A2 3680/4885CYP2C9 4227/4885
US-20050226838-A1 Hair treatment compositions containing N-hydroxy-alkyl-O-benzyl chitosans and methods of using same CYP8B1, HAAO, TYR THRB 1768/4885CYP1A2 1409/4885CYP2C9 878/4885
US-20090158532-A1 For the simultaneous lightening and coloring of keratin fibers; oxidizing agent and azo dye such as 2-[{4-[(4,5-dimethyl-1,3-thiazol-2-yl) diazenyl ]phenyl}(ethyl)amino]-N,N,N-trimethylethanaminium bromide KRT18, TPM4, TUBB1 THRB 2759/4885CYP1A2 1062/4885CYP2C9 2073/4885
US-20070022545-A1 Use of cationic azacyanine dyes for coloring keratin fibers KRT18, AZI2, MKI67 THRB 4158/4885CYP1A2 1505/4885CYP2C9 1504/4885
US-20100021396-A1 TINTING MOUSSE KRT18, MSN, MFAP1 THRB 4316/4885CYP1A2 2191/4885CYP2C9 3411/4885
US-20070011821-A1 Agents for coloring keratin fibers KRT18, IK, DSG1 THRB 4814/4885CYP1A2 3840/4885CYP2C9 4116/4885
US-20070000071-A1 Colorants comprising cationic azacyanine dyes KRT18, IK, NUP205 THRB 3934/4885CYP1A2 2322/4885CYP2C9 2484/4885

“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.

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