SCHEMBL1797108

SCHEMBL1797108

CC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.[Na+]

nearest known ligand 0.39

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 8)

geneUniProtsupporting neighboursconfidence
THRB known ✓ P10828 1/20 0.39
MEN1 O00255 1/20 0.39
LMNA P02545 1/20 0.39
MAPT P10636 1/20 0.39
HTT P42858 1/20 0.39
RECQL P46063 1/20 0.39
KMT2A Q03164 1/20 0.39
TDP1 Q9NUW8 1/20 0.39

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
SCHEMBL13351848 0.99 MEN1 (0.39) MEN1LMNAMAPTTHRBHTT
SCHEMBL12617278 0.99 MEN1 (0.39) MEN1LMNAMAPTTHRBHTT
SCHEMBL1797109 0.91 LMNA (0.39) MEN1LMNAMAPTTHRBHTT
SCHEMBL2917375 0.91 LMNA (0.39) MEN1LMNAMAPTTHRBHTT
SCHEMBL1797104 0.90 LMNA (0.38) MEN1LMNAMAPTTHRBHTT
SCHEMBL137087 0.89 PTPN1 (0.30)
SCHEMBL2064627 0.87 LMNA (0.38) MEN1LMNAMAPTTHRBHTT
SCHEMBL15927005 0.87 S1PR3 (0.35)
SCHEMBL10037957 0.86 S1PR3 (0.32)
SCHEMBL8116380 0.86 PTPN1 (0.33)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7951959-B2 Hydrophilic labels for biomolecules Thermo Fisher Scientific (Milwaukee) LLC (US) 2011-05-31 US disclosed
US-7745640-B2 Hydrophilic labels for biomolecules DYOMICS GMBH (DE) 2010-06-29 US disclosed
EP-2184326-A2 Hydrophilic labels for biomolecules Thermo Fischer (Milwaukee) LLC (US) 2010-05-12 EP disclosed
US-20100069258-A1 Hydrophilic Labels for Biomolecules Thermo Fisher Scientific (Milwaukee) LLC (US) 2010-03-18 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 (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-20100069258-A1 Hydrophilic Labels for Biomolecules HIRA, ALB, SSB THRB 3207/4885MEN1 2655/4885LMNA 261/4885
US-20070128659-A1 HYDROPHILIC LABELS FOR BIOMOLECULES DDB1, ALB, HIRA THRB 4148/4885MEN1 2710/4885LMNA 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.