SCHEMBL6301516

SCHEMBL6301516

CCOC(=O)CCCC1(C)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+]

nearest known ligand 0.33

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
L3MBTL1 Q9Y468 1/20 0.33
KMT2A Q03164 3/20 0.31
MEN1 O00255 1/20 0.31
ALDH1A1 P00352 1/20 0.31
MAPK1 P28482 1/20 0.31
TDP1 Q9NUW8 1/20 0.31
KDM4E B2RXH2 1/20 0.30
MAPT P10636 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
SCHEMBL6889106 0.93 L3MBTL1 (0.33) L3MBTL1KMT2AALDH1A1MAPK1TDP1
SCHEMBL6301520 0.92 L3MBTL1 (0.33) L3MBTL1KMT2AALDH1A1MAPK1TDP1
SCHEMBL3239940 0.88 KDM4E (0.31) L3MBTL1ALDH1A1KDM4EMAPT
SCHEMBL3242097 0.87 KDM4E (0.35) L3MBTL1ALDH1A1TDP1KDM4EMAPT
SCHEMBL6889111 0.86 L3MBTL1 (0.34) L3MBTL1KMT2AALDH1A1MAPK1TDP1
SCHEMBL6301522 0.85 MEN1 (0.30) KMT2AMEN1
SCHEMBL45521 0.84 LMNA (0.33) ALDH1A1TDP1KDM4EMAPT
SCHEMBL2536404 0.82 ALDH1A1 (0.33) L3MBTL1KMT2AALDH1A1MAPK1TDP1
SCHEMBL6295445 0.81 ADRB2 (0.30) ALDH1A1KDM4E
SCHEMBL1797106 0.81 LMNA (0.39) KMT2AMEN1TDP1KDM4EMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10174045-B2 Benzopyrylium compounds PIERCE BIOTECHNOLOGY, INC. (US) 2019-01-08 US disclosed
EP-2850078-B1 BENZOPYRYLIUM COMPOUNDS PIERCE BIOTECHNOLOGY INC (US) 2018-04-25 EP disclosed
US-20180002340-A1 BENZOPYRYLIUM COMPOUNDS PIERCE BIOTECHNOLOGY, INC. 2018-01-04 US disclosed
US-9676787-B2 Benzopyrylium compounds PIERCE BIOTECHNOLOGY, INC. (US) 2017-06-13 US disclosed
US-20170152267-A9 BENZOPYRYLIUM COMPOUNDS DYOMICS GMBH (DE) 2017-06-01 US disclosed
US-20150322078-A1 BENZOPYRYLIUM COMPOUNDS DYOMICS GMBH (DE) 2015-11-12 US disclosed
EP-2850078-A1 BENZOPYRYLIUM COMPOUNDS Pierce Biotechnology, Inc. (US) 2015-03-25 EP disclosed
WO-2014035712-A1 BENZOPYRYLIUM COMPOUNDS PIERCE BIOTECHNOLOGY, INC. (US) 2014-03-06 WO disclosed
US-6924372-B2 Benzopyrylo-polymethine-based hydrophilic markers DYOMICS GMBH (DE) 2005-08-02 US disclosed
US-20040162423-A1 Benzopyrylo-polymethine-based hydrophilic markers DYOMICS GMBH (DE) 2004-08-19 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 (5 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-20170152267-A9 BENZOPYRYLIUM COMPOUNDS PABPC4, SSBP1, RBBP5 L3MBTL1 332/4885KMT2A 3196/4885MEN1 2192/4885
US-20150322078-A1 BENZOPYRYLIUM COMPOUNDS PABPC4, SSBP1, RBBP5 L3MBTL1 332/4885KMT2A 3196/4885MEN1 2192/4885
US-10174045-B2 Benzopyrylium compounds PABPC4, SSBP1, RBBP5 L3MBTL1 332/4885KMT2A 3196/4885MEN1 2192/4885
US-20180002340-A1 BENZOPYRYLIUM COMPOUNDS PABPC4, SSBP1, RBBP5 L3MBTL1 332/4885KMT2A 3196/4885MEN1 2192/4885
US-20040162423-A1 Benzopyrylo-polymethine-based hydrophilic markers EPCAM, CD68, CD44 L3MBTL1 3381/4885KMT2A 3005/4885MEN1 3692/4885

“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.