SCHEMBL3242097

SCHEMBL3242097

CC1=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)[O-].[Na+].[Na+]

nearest known ligand 0.35

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 15)

geneUniProtsupporting neighboursconfidence
THRB known ✓ P10828 1/20 0.34
KDM4E B2RXH2 4/20 0.35
LMNA P02545 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
ALDH1A1 P00352 4/20 0.34
MAPT P10636 2/20 0.34
RECQL P46063 1/20 0.34
GAA P10253 1/20 0.33
HPGD P15428 1/20 0.33
RXFP1 Q9HBX9 1/20 0.33
HTT P42858 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
PABPC1 P11940 1/20 0.30
EIF4H Q15056 1/20 0.30
CTDSP1 Q9GZU7 1/20 0.30

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
SCHEMBL45521 0.94 LMNA (0.33) KDM4ELMNATDP1ALDH1A1MAPT
SCHEMBL1797106 0.91 LMNA (0.39) KDM4ELMNATDP1MAPTTHRB
SCHEMBL3239940 0.90 KDM4E (0.31) KDM4EALDH1A1MAPTTHRBRECQL
SCHEMBL3242102 0.89 LMNA (0.31) LMNATDP1
SCHEMBL137086 0.89 LMNA (0.31) LMNATDP1
SCHEMBL3242091 0.88 LMNA (0.30) LMNATDP1
SCHEMBL6301516 0.87 L3MBTL1 (0.33) KDM4ETDP1ALDH1A1MAPTL3MBTL1
SCHEMBL634270 0.86 MAPT (0.42) KDM4ELMNATDP1ALDH1A1MAPT
SCHEMBL857034 0.84 PTPN1 (0.33) LMNATDP1
SCHEMBL6301522 0.83 MEN1 (0.30)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7745640-B2 Hydrophilic labels for biomolecules DYOMICS GMBH (DE) 2010-06-29 US disclosed
US-20070128659-A1 HYDROPHILIC LABELS FOR BIOMOLECULES DYOMICS GMBH (DE) 2007-06-07 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 (1 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-20070128659-A1 HYDROPHILIC LABELS FOR BIOMOLECULES DDB1, ALB, HIRA THRB 4148/4885KDM4E 4477/4885LMNA 150/4885

“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.