SCHEMBL4107129

SCHEMBL4107129

CC(=O)Nc1cccc2cc(S(=O)(=O)[O-])ccc12.[Na+]

nearest known ligand 0.77

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
FGF1 known ✓ P05230 1/20 0.62
CA12 known ✓ O43570 1/20 0.43
CA1 known ✓ P00915 1/20 0.43
CA2 known ✓ P00918 1/20 0.43
CASP6 P55212 1/20 0.77
KDM4E B2RXH2 2/20 0.50
ALDH1A1 P00352 2/20 0.50
MAPT P10636 1/20 0.50
HPGD P15428 1/20 0.50
POLB P06746 2/20 0.47
SIRT1 Q96EB6 1/20 0.44
PRMT1 Q99873 1/20 0.44
CA9 Q16790 1/20 0.43
LMNA P02545 2/20 0.43
TSHR P16473 2/20 0.43
KMT2A Q03164 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
CYP1A2 P05177 1/20 0.42
NLRP3 Q96P20 1/20 0.41

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
SCHEMBL4103360 0.89 CASP6 (0.60) CASP6FGF1KDM4EALDH1A1MAPT
SCHEMBL7225514 0.87 CASP6 (1.00) CASP6FGF1KDM4EALDH1A1MAPT
SCHEMBL4486332 0.86 CASP6 (0.77) CASP6FGF1KDM4EALDH1A1MAPT
SCHEMBL4107132 0.86 CASP6 (0.97) CASP6FGF1KDM4EALDH1A1MAPT
SCHEMBL4119546 0.82 FGF1 (0.76) CASP6FGF1KDM4EALDH1A1MAPT
SCHEMBL11900180 0.80 CASP6 (0.68) CASP6KDM4EALDH1A1MAPTHPGD
SCHEMBL4483879 0.77 CASP6 (0.64) CASP6KDM4EMAPTPOLBCA12
SCHEMBL7231954 0.77 CASP6 (0.64) CASP6KDM4EALDH1A1MAPTHPGD
SCHEMBL9156203 0.77 CASP6 (0.64) CASP6KDM4EALDH1A1MAPTHPGD
SCHEMBL13963594 0.77 CASP6 (0.64) CASP6KDM4EALDH1A1MAPTHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090076140-A1 PHARMACEUTICAL COMPOSITIONS CONTAINING SULPHONIC ACID DERIVATIVES ITALFARMACO, S. A. (ES) 2009-03-19 US claimed
US-20060160849-A1 Pharmaceutical compositions containing sulphonic acid derivatives ITALFARMACO, S.A. (ES) 2006-07-20 US claimed
EP-1602644-A1 PHARMACEUTICAL COMPOSITIONS CONTAINING SULPHONIC ACID DERIVATIVES Italfarmaco, S.A. (ES) 2005-12-07 EP claimed
US-20090076140-A1 PHARMACEUTICAL COMPOSITIONS CONTAINING SULPHONIC ACID DERIVATIVES ITALFARMACO, S. A. (ES) 2009-03-19 US disclosed
US-20060160849-A1 Pharmaceutical compositions containing sulphonic acid derivatives ITALFARMACO, S.A. (ES) 2006-07-20 US disclosed
EP-1602644-A1 PHARMACEUTICAL COMPOSITIONS CONTAINING SULPHONIC ACID DERIVATIVES Italfarmaco, S.A. (ES) 2005-12-07 EP disclosed
EP-0558258-B1 N-isoxazole-naphthylsulfonamide derivatives and their use as endothelin antagonists SQUIBB & SONS INC (US) 1997-05-07 EP disclosed
US-5378715-A Sulfonamide endothelin antagonists BRISTOL-MYERS SQUIBB CO. (US) 1995-01-03 US disclosed
EP-0558258-A1 N-isoxazole-naphthylsulfonamide derivatives and their use as endothelin antagonists E.R. SQUIBB & SONS, INC. (US) 1993-09-01 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-20090076140-A1 PHARMACEUTICAL COMPOSITIONS CONTAINING SULPHONIC ACID DERIVATIVES SUCNR1, NR1H4, CYP2B6 FGF1 1378/4885CA12 250/4885CA1 902/4885
US-20060160849-A1 Pharmaceutical compositions containing sulphonic acid derivatives SUCNR1, NR1H4, CYP2B6 FGF1 1320/4885CA12 269/4885CA1 880/4885

“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.