SCHEMBL381649

SCHEMBL381649

CC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]

nearest known ligand 0.41

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 20)

geneUniProtsupporting neighboursconfidence
THRB known ✓ P10828 1/20 0.41
NR3C1 known ✓ P04150 1/20 0.33
PTGS2 known ✓ P35354 1/20 0.33
KMT2A Q03164 4/20 0.41
KDM4E B2RXH2 4/20 0.41
APEX1 P27695 2/20 0.41
RECQL P46063 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
MEN1 O00255 2/20 0.41
USP2 O75604 1/20 0.41
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C9 P11712 1/20 0.41
MIF P14174 1/20 0.41
HPGD P15428 1/20 0.41
MAPK1 P28482 1/20 0.41
CYP2C19 P33261 1/20 0.41
HIF1A Q16665 1/20 0.41
HSD17B10 Q99714 1/20 0.41
HTT P42858 1/20 0.38

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
SCHEMBL29948531 1.00 KMT2A (0.41) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL29948359 0.97 KMT2A (0.41) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL592738 0.97 KMT2A (0.41) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL29948312 0.84 HTT (0.40) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL168580 0.84 HTT (0.40) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL381650 0.83 HTT (0.39) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL381648 0.83 HTT (0.39) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL218851 0.83 HTT (0.39) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL591148 0.83 ALOX15 (0.41) KMT2AKDM4EAPEX1RECQLTDP1
SCHEMBL593621 0.81 MAPK1 (0.50) KMT2AKDM4EAPEX1RECQLTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11193888-B2 Method and system for separating biomolecules from a mixture containing same RAMOT AT TEL-AVIV UNIVERSITY LTD. (IL) 2021-12-07 US disclosed
US-11150358-B2 Radiation dosimetry sol or gel and radiation dosimeter comprising same as material for radiation dosimetry RIKEN (JP) 2021-10-19 US disclosed
US-20210196842-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2021-07-01 US disclosed
US-20200333474-A1 RADIATION DOSIMETRY SOL OR GEL AND RADIATION DOSIMETER COMPRISING SAME AS MATERIAL FOR RADIATION DOSIMETRY RIKEN (JP) 2020-10-22 US disclosed
EP-3686632-A1 RADIATION DOSIMETRY SOL OR GEL AND RADIATION DOSIMETER COMPRISING SAME AS MATERIAL FOR RADIATION DOSIMETRY Riken (JP) 2020-07-29 EP disclosed
EP-3606639-A1 METHOD AND SYSTEM FOR SEPARATING BIOMOLECULES FROM A MIXTURE CONTAINING SAME Ramot at Tel-Aviv University Ltd. (IL) 2020-02-12 EP disclosed
WO-2018178992-A9 METHOD AND SYSTEM FOR SEPARATING BIOMOLECULES FROM A MIXTURE CONTAINING SAME RAMOT AT TEL-AVIV UNIVERSITY LTD. (IL) 2019-06-20 WO disclosed
WO-2018178992-A1 METHOD AND SYSTEM FOR SEPARATING BIOMOLECULES FROM A MIXTURE CONTAINING SAME RAMOT AT TEL-AVIV UNIVERSITY LTD. (IL) 2018-10-04 WO disclosed
US-9850383-B2 Uncharged pyrenyloxy sulfonamide dyes for conjugation with biomolecules GENE TOOLS, LLC (US) 2017-12-26 US disclosed
US-20170210904-A1 Uncharged pyrenyloxy sulfonamide dyes for conjugation with biomolecules GENE TOOLS, LLC 2017-07-27 US disclosed
US-20040028612-A1 Optical determination of glucose utilizing boronic acid adducts REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE 2004-02-12 US disclosed
US-6653141-B2 In vitro detection of polyhydroxyl-substituted organic molecules; obtain sample, incubate in fluorescent dye exposure to excitation light detect and measure signal THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2003-11-25 US disclosed
US-6627177-B2 Obtaining flurorophore dye which is compatible with the analyte solution; combining withboronic acid-containing quencher molecule; contacting with excitation light source coupled with a detector; producing signal; quantification THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2003-09-30 US disclosed
EP-1340076-A2 OPTICAL DETERMINATION OF GLUCOSE UTILIZING BORONIC ACID ADDUCTS The Regents of the University of California (US) 2003-09-03 EP disclosed
US-6487326-B1 Thin film fiber optic electrode sensor array and apparatus BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM 2002-11-26 US disclosed
WO-2002046752-A9 OPTICAL DETERMINATION OF GLUCOSE UTILIZING BORONIC ACID ADDUCTS UNIV CALIFORNIA (US) 2002-08-29 WO disclosed
US-20020106326-A1 Polyhydroxyl-substituted organic molecule sensing optical in vivo method utilizing a boronic acid adduct and the device thereof CALIFORNIA, UNIVERSITY OF THE REGENTS OF THE 2002-08-08 US disclosed
US-20020106810-A1 Polyhydroxyl-substituted organic molecule sensing optical in vitro method utilizing a boronic acid adduct and the device thereof REGENTS OF THE UNIVERSITY OF CALIFORNIA, THE 2002-08-08 US disclosed
WO-2002046752-A2 OPTICAL DETERMINATION OF GLUCOSE UTILIZING BORONIC ACID ADDUCTS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2002-06-13 WO disclosed
WO-2001038853-A2 THIN FILM FIBER OPTIC ELECTRODE SENSOR ARRAY AND APPARATUS BOARD OF REGENTS THE UNIVERSITY OF TEXAS SYSTEM (US) 2001-05-31 WO 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-20040028612-A1 Optical determination of glucose utilizing boronic acid adducts NISCH, BLVRB, FOSB THRB 1613/4885NR3C1 1635/4885PTGS2 4328/4885
US-20210196842-A1 SITE-SPECIFIC RADIOFLUORINATION OF PEPTIDES WITH 8-[18F]-FLUOROOCTANOIC ACID CATALYZED BY LIPOIC ACID LIGASE DLAT, FABP7, ACSL1 THRB 1999/4885NR3C1 4793/4885PTGS2 4422/4885

“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.