SCHEMBL4553414

SCHEMBL4553414

O=C1/C(=C2\Nc3c(cccc3S(=O)(=O)[O-])C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]

nearest known ligand 0.38

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 16)

geneUniProtsupporting neighboursconfidence
CA12 known ✓ O43570 1/20 0.38
CA1 known ✓ P00915 1/20 0.38
CA2 known ✓ P00918 1/20 0.38
P2RY12 known ✓ Q9H244 1/20 0.32
CA9 Q16790 1/20 0.38
PKLR P30613 4/20 0.35
DUSP5 Q16690 1/20 0.35
CASP3 P42574 5/20 0.35
CASP1 P29466 1/20 0.35
CASP7 P55210 1/20 0.35
CASP9 P55211 1/20 0.35
FTO Q9C0B1 1/20 0.34
PTPN1 P18031 1/20 0.33
PGAM1 P18669 1/20 0.33
MAOA P21397 1/20 0.32
MAOB P27338 1/20 0.32

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
SCHEMBL4553415 1.00 CA12 (0.38) CA12CA1CA2CA9PKLR
Indigotindisulfonate SCHEMBL40486 0.84 CA12 (0.50) CA12CA1CA2CA9PKLR
Indigotindisulfonate SCHEMBL29352151 0.84 CA12 (0.50) CA12CA1CA2CA9PKLR
Indigotindisulfonate SCHEMBL118376 0.84 CA12 (0.50) CA12CA1CA2CA9PKLR
Potassium Ion SCHEMBL2867164 0.84 CA12 (0.40) CA12CA1CA2CA9PKLR
Indigotindisulfonate SCHEMBL20775438 0.83 CA12 (0.49) CA12CA1CA2CA9PKLR
SCHEMBL5355942 0.82 CA12 (0.38) CA12CA1CA2CA9CASP3
SCHEMBL5355940 0.82 CA12 (0.38) CA12CA1CA2CA9CASP3
Indigotindisulfonate SCHEMBL2300219 0.77 CA12 (0.44) CA12CA1CA2CA9PKLR
Indigotindisulfonate SCHEMBL3206773 0.77 CA12 (0.44) CA12CA1CA2CA9PKLR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10208186-B2 Latex comprising colorant and methods of making the same XEROX CORPORATION (US) 2019-02-19 US disclosed
US-20170073499-A1 LATEX COMPRISING COLORANT AND METHODS OF MAKING THE SAME U.S. BANK TRUST COMPANY, NATIONAL ASSOCIATION, AS COLLATERAL AGENT 2017-03-16 US disclosed
US-9580578-B2 Latex comprising colorant and methods of making the same XEROX CORPORATION (US) 2017-02-28 US disclosed
US-20160024276-A1 LATEX COMPRISING COLORANT AND METHODS OF MAKING THE SAME U.S. BANK TRUST COMPANY, NATIONAL ASSOCIATION, AS COLLATERAL AGENT 2016-01-28 US disclosed
US-9213248-B2 Latex comprising colorant and methods of making the same XEROX CORPORATION (US) 2015-12-15 US disclosed
US-9090758-B2 Phase change ink comprising modified naturally-derived colorants XEROX CORPORATION (US) 2015-07-28 US disclosed
US-20150030977-A1 LATEX COMPRISING COLORANT AND METHODS OF MAKING THE SAME XEROX CORPORATION (US) 2015-01-29 US disclosed
US-20140152748-A1 Phase Change Ink Comprising Modified Naturally-Derived Colorants XEROX CORPORATION (US) 2014-06-05 US disclosed
US-20140155625-A1 Modified Naturally-Derived Colorants For Phase Change Ink Applications XEROX CORPORATION (US) 2014-06-05 US disclosed
EP-2061524-A2 COLOR CHANGING SKIN SEALANT Kimberly-Clark Worldwide, Inc. (US) 2009-05-27 EP disclosed
WO-2008032231-A2 COLOR CHANGING SKIN SEALANT KIMBERLY-CLARK WORLDWIDE, INC. (US) 2008-03-20 WO disclosed
US-20080063615-A1 Color changing skin sealant KIMBERLY-CLARK WORLDWIDE, INC. 2008-03-13 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 (2 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-20140155625-A1 Modified Naturally-Derived Colorants For Phase Change Ink Applications RB1, KAT2A, KAT5 CA12 755/4885CA1 2605/4885CA2 1626/4885
US-20080063615-A1 Color changing skin sealant CUTA, PROC, RBP1 CA12 3202/4885CA1 4378/4885CA2 2699/4885

“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.