Detailed information for compound 1452071

Basic information

Technical information
  • TDR Targets ID: 1452071
  • Name: methyl 2-[4,5-dimethoxy-2-(methylsulfamoyl)ph enyl]acetate
  • MW: 303.331 | Formula: C12H17NO6S
  • H donors: 1 H acceptors: 3 LogP: 0.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Cc1cc(OC)c(cc1S(=O)(=O)NC)OC
  • InChi: 1S/C12H17NO6S/c1-13-20(15,16)11-7-10(18-3)9(17-2)5-8(11)6-12(14)19-4/h5,7,13H,6H2,1-4H3
  • InChiKey: UUYYUGFFUCWYKB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4,5-dimethoxy-2-(methylsulfamoyl)phenyl]acetic acid methyl ester
  • methyl 2-[4,5-dimethoxy-2-(methylsulfamoyl)phenyl]ethanoate
  • 2P-517S
  • ZINC04091898
  • MLS000755263
  • SMR000338123
  • methyl 2-{4,5-dimethoxy-2-[(methylamino)sulfonyl]phenyl}acetate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA binding protein 0.0128 0.1634 0.1818
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.2923 0.6699
Schistosoma mansoni DNA polymerase eta 0.002 0.004 0.0021
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0393 0.0821
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.004 0.0045
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0278 0.384 1
Echinococcus multilocularis geminin 0.0695 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2761 0.6321
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4344 1
Schistosoma mansoni hypothetical protein 0.0695 1 1
Echinococcus granulosus Smad4 0.0042 0.0364 0.0346
Echinococcus multilocularis Smad4 0.0042 0.0364 0.0346
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0482 0.0465
Loa Loa (eye worm) transcription factor SMAD2 0.0621 0.8902 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.4344 0.4879
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0143 1
Schistosoma mansoni hypothetical protein 0.0695 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0621 0.8902 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0143 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0085 0.0075
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4344 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0278 0.384 1
Loa Loa (eye worm) hypothetical protein 0.002 0.004 0.0024
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0482 0.0465
Echinococcus multilocularis tar DNA binding protein 0.0128 0.1634 0.1618
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.017 0.0302
Schistosoma mansoni chromobox protein 0.0073 0.0824 0.0806
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2761 0.6321
Schistosoma mansoni tar DNA-binding protein 0.0128 0.1634 0.1618
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0278 0.384 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0482 0.0465
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0393 0.1366
Echinococcus granulosus chromobox protein 1 0.0073 0.0824 0.0806
Brugia malayi MH1 domain containing protein 0.0023 0.0085 0.0095
Echinococcus granulosus dna polymerase eta 0.002 0.004 0.0021
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0347 0.0714
Echinococcus multilocularis smad 0.0042 0.0364 0.0346
Trichomonas vaginalis chromobox protein, putative 0.0073 0.0824 0.1821
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.004 0.0021
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0278 0.384 1
Echinococcus multilocularis chromobox protein 1 0.0073 0.0824 0.0806
Brugia malayi MH2 domain containing protein 0.0042 0.0364 0.0409
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0042 0.0364 0.0346
Schistosoma mansoni smad1 5 8 and 0.0042 0.0364 0.0346
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0042 0.0364 0.0346
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.017 0.0302
Echinococcus granulosus dna polymerase kappa 0.002 0.004 0.0021
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0482 0.0465
Brugia malayi MH1 domain containing protein 0.0042 0.0364 0.0409
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.2761 1
Brugia malayi MH2 domain containing protein 0.0042 0.0364 0.0409
Brugia malayi MH1 domain containing protein 0.0023 0.0085 0.0095
Brugia malayi MH2 domain containing protein 0.0621 0.8902 1
Brugia malayi TAR-binding protein 0.0128 0.1634 0.1835
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2761 0.6321
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0482 0.0465
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2761 0.6321
Echinococcus multilocularis mothers against decapentaplegic 5 0.0042 0.0364 0.0346
Brugia malayi MH2 domain containing protein 0.0019 0.0019 0.0021
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.004 0.0021
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2761 0.6321
Echinococcus granulosus chromobox protein 1 0.0073 0.0824 0.0806
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.2923 0.6699
Brugia malayi mothers against decapentaplegic homolog 3 0.0019 0.0019 0.0021
Echinococcus granulosus smad 0.0042 0.0364 0.0346
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.004 0.0024
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4344 1
Brugia malayi chromobox protein homolog 3 0.0041 0.0347 0.039
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0364 0.0389
Leishmania major hypothetical protein, conserved 0.0027 0.0143 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.1634 0.1818
Brugia malayi hypothetical protein 0.0027 0.0143 0.0161
Echinococcus multilocularis chromobox protein 1 0.0073 0.0824 0.0806
Loa Loa (eye worm) Smad1 0.0042 0.0364 0.0389
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0143 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0364 0.0389
Loa Loa (eye worm) hypothetical protein 0.0027 0.0143 0.014
Giardia lamblia DINP protein human, muc B family 0.002 0.004 0.5
Schistosoma mansoni smad1 5 8 and 0.0042 0.0364 0.0346
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0393 0.0821
Brugia malayi MH1 domain containing protein 0.0042 0.0364 0.0409
Brugia malayi Smad1 0.0042 0.0364 0.0409
Echinococcus multilocularis dna polymerase kappa 0.002 0.004 0.0021
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0347 0.1198
Schistosoma mansoni tar DNA-binding protein 0.0128 0.1634 0.1618
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4344 1
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.0824 0.0906
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.004 0.0021
Schistosoma mansoni tar DNA-binding protein 0.0128 0.1634 0.1618
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0278 0.384 0.5
Brugia malayi Heterochromatin protein 1 0.0073 0.0824 0.0925
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.004 0.0021
Schistosoma mansoni chromobox protein 0.0073 0.0824 0.0806
Schistosoma mansoni tar DNA-binding protein 0.0128 0.1634 0.1618
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.004 0.0045
Echinococcus multilocularis dna polymerase eta 0.002 0.004 0.0021
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2761 0.6321
Loa Loa (eye worm) hypothetical protein 0.0041 0.0347 0.037
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4344 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0216 0.0222
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0482 0.0522
Treponema pallidum hypothetical protein 0.0278 0.384 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2761 0.6321
Schistosoma mansoni Smad4 0.0042 0.0364 0.0346
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.4344 0.4869
Loa Loa (eye worm) nuclear factor I 0.0023 0.0085 0.0075
Echinococcus granulosus tar DNA binding protein 0.0128 0.1634 0.1618
Schistosoma mansoni smad1 5 8 and 0.0042 0.0364 0.0346
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0347 0.0714
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4344 1
Brugia malayi RNA binding protein 0.0128 0.1634 0.1835
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.1634 0.1835
Schistosoma mansoni tar DNA-binding protein 0.0128 0.1634 0.1618
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0482 0.0465
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0143 0.5
Schistosoma mansoni smad 0.0042 0.0364 0.0346
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0482 0.0465
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.004 0.5
Loa Loa (eye worm) TAR-binding protein 0.0128 0.1634 0.1818
Onchocerca volvulus 0.0032 0.0216 0.0719
Trichomonas vaginalis chromobox protein, putative 0.0073 0.0824 0.1821
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0482 0.0542
Echinococcus granulosus TGF beta signal transducer SmadC 0.0042 0.0364 0.0346
Echinococcus granulosus mothers against decapentaplegic 5 0.0042 0.0364 0.0346

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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