SCHEMBL176738

SCHEMBL176738

O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl.[Na+]

nearest known ligand 0.69

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 4)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 18/20 0.69
NPBWR1 P48145 1/20 0.58
MCHR1 Q99705 1/20 0.58
ALDH1A1 P00352 1/20 0.55

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
Potassium Ion SCHEMBL9585856 0.96 VCAM1 (0.69) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL809482 0.85 VCAM1 (0.73) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL10452716 0.85 VCAM1 (0.73) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL29780388 0.85 VCAM1 (0.73) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL5452840 0.84 VCAM1 (0.67) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL30430066 0.83 VCAM1 (0.71) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL9323485 0.83 VCAM1 (0.71) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL376610 0.83 VCAM1 (0.71) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL1184879 0.81 VCAM1 (1.00) VCAM1NPBWR1MCHR1ALDH1A1
SCHEMBL3294854 0.81 VCAM1 (0.69) VCAM1NPBWR1MCHR1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5500668-A INK JET PRINTING XEROX CORPORATION (US) 1996-03-19 US claimed
CN-108997175-B Method for preparing sodium m-nitrobenzenesulfonate and derivatives thereof by sulfonating chlorosulfonic acid 金华双宏化工有限公司 2021-03-26 CN disclosed
EP-2345636-B1 CASR AGONIST AJINOMOTO KK (JP) 2016-03-30 EP disclosed
US-9174932-B2 CaSR agonists AJINOMOTO CO., INC. (JP) 2015-11-03 US disclosed
US-9000208-B2 Glutamate derivatives or salts thereof AJINOMOTO CO., INC. (JP) 2015-04-07 US disclosed
US-8877739-B2 Prophylactic agent or therapeutic agent for diabetes or obesity AJINOMOTO CO., INC. (JP) 2014-11-04 US disclosed
US-20140303122-A1 CASR AGONISTS AJINOMOTO CO., INC. (JP) 2014-10-09 US disclosed
US-8796485-B2 CaSR agonists AJINOMOTO CO., INC. (JP) 2014-08-05 US disclosed
US-20130102570-A1 PROPHYLACTIC AGENT OR THERAPEUTIC AGENT FOR DIABETES OR OBESITY AJINOMOTO CO., INC. (JP) 2013-04-25 US disclosed
EP-2554165-A1 PROPHYLACTIC AGENT OR THERAPEUTIC AGENT FOR DIABETES OR OBESITY Ajinomoto Co., Inc. (JP) 2013-02-06 EP disclosed
US-5500668-A INK JET PRINTING XEROX CORPORATION (US) 1996-03-19 US disclosed
EP-0583748-A1 Method for recovering oxygen from oxygen-containing gaseous mixtures AIR PRODUCTS AND CHEMICALS, INC. (US) 1994-02-23 EP disclosed
EP-0066282-B2 HEAT-DEVELOPABLE COLOR PHOTOGRAPHIC MATERIALS FUJI PHOTO FILM CO., LTD. (JP) 1991-09-25 EP disclosed
US-4812382-A BENZYLDIMETHYLALKYLAMMONIUM 3-NITRO-4-CHLOROBENZENESULFONATE EASTMAN KODAK COMPANY (US) 1989-03-14 US disclosed
US-4806283-A Quaternary ammonium salts EASTMAN KODAK COMPANY (US) 1989-02-21 US disclosed
US-4705861-A AZO DYE CHEMICAL INTERMEDIATES BAYER AKTIENGESELLSCHAFT (DE) 1987-11-10 US disclosed
EP-0187231-A2 Amino phenyl benzothiazoles BAYER AG (DE) 1986-07-16 EP disclosed
EP-0066282-B1 HEAT-DEVELOPABLE COLOR PHOTOGRAPHIC MATERIALS FUJI PHOTO FILM CO., LTD. (JP) 1986-01-02 EP disclosed
US-4478927-A SILVER HALIDE EMULSION, ORGANIC SILVER SALT, BINDER, AND DYE-RELEASING REDOX COMPOUND; PHOTOTHERMOGRAPHY; STABILITY FUJI PHOTO FILM CO., LTD. (JP) 1984-10-23 US disclosed
EP-0066282-A1 Heat-developable color photographic materials FUJI PHOTO FILM CO., LTD. (JP) 1982-12-08 EP 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-20140303122-A1 CASR AGONISTS CASR, GIPR, GRIK5 VCAM1 3457/4885NPBWR1 604/4885MCHR1 506/4885
US-20130102570-A1 PROPHYLACTIC AGENT OR THERAPEUTIC AGENT FOR DIABETES OR OBESITY GPR119, GIPR, CASR VCAM1 2465/4885NPBWR1 57/4885MCHR1 406/4885

“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.