Detailed information for compound 665126

Basic information

Technical information
  • TDR Targets ID: 665126
  • Name: methyl 3-[(3,4-dimethoxyphenyl)sulfonylamino] -2-methylbenzoate
  • MW: 365.401 | Formula: C17H19NO6S
  • H donors: 1 H acceptors: 3 LogP: 2.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1C)NS(=O)(=O)c1ccc(c(c1)OC)OC
  • InChi: 1S/C17H19NO6S/c1-11-13(17(19)24-4)6-5-7-14(11)18-25(20,21)12-8-9-15(22-2)16(10-12)23-3/h5-10,18H,1-4H3
  • InChiKey: WPMSXDXXOPNQNP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methyl-benzoate
  • 3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid methyl ester
  • 3-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methyl-benzoic acid methyl ester
  • methyl 3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-2-methylbenzoate
  • ZINC00665813
  • MLS000531717
  • SMR000136695
  • AH-487/42145060

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans oxidoreductase GMC-type 0.0138 0.4448 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0138 0.4448 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.0507 0.0507
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Brugia malayi hypothetical protein 0.0043 0.0915 0.0915
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0915 0.2058
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Echinococcus granulosus lamin 0.0033 0.0507 0.0507
Echinococcus multilocularis lamin 0.0033 0.0507 0.0507
Mycobacterium ulcerans hypothetical protein 0.0138 0.4448 0.5
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.0138 0.4448 0.5
Brugia malayi intermediate filament protein 0.0033 0.0507 0.0507
Schistosoma mansoni hypothetical protein 0.0138 0.4448 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0915 0.0915
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1544 0.1544
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0138 0.4448 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0138 0.4448 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.1471 0.3307
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0138 0.4448 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0507 0.0507
Trypanosoma brucei Monooxygenase, putative 0.0138 0.4448 0.5
Leishmania major hypothetical protein, conserved 0.0138 0.4448 0.5
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0138 0.4448 0.5
Echinococcus granulosus lamin dm0 0.0033 0.0507 0.0507
Mycobacterium ulcerans oxidoreductase 0.0138 0.4448 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0915 0.0915
Trypanosoma cruzi Monooxygenase, putative 0.0138 0.4448 0.5
Echinococcus multilocularis protein MICAL 3 0.0138 0.4448 0.4448
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0138 0.4448 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0915 0.2058
Schistosoma mansoni hypothetical protein 0.0041 0.0829 0.1865
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0138 0.4448 0.4448
Toxoplasma gondii FAD binding domain-containing protein 0.0138 0.4448 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1544 0.1544
Echinococcus multilocularis lamin dm0 0.0033 0.0507 0.0507
Loa Loa (eye worm) hypothetical protein 0.006 0.1544 0.1544
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0138 0.4448 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1544 0.1544
Mycobacterium tuberculosis Possible oxidoreductase 0.0138 0.4448 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.1471 0.3307
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0138 0.4448 0.4448
Loa Loa (eye worm) hypothetical protein 0.0138 0.4448 0.4448
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.4448 0.5
Mycobacterium ulcerans hypothetical protein 0.0138 0.4448 0.5
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0138 0.4448 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0829 0.0829
Toxoplasma gondii FAD binding domain-containing protein 0.0138 0.4448 0.5
Plasmodium vivax hypothetical protein, conserved 0.0138 0.4448 0.5
Schistosoma mansoni monoxygenase 0.0138 0.4448 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0485 0.0485
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0138 0.4448 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0507 0.0507
Onchocerca volvulus 0.0058 0.1471 1
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Schistosoma mansoni lamin 0.0033 0.0507 0.114
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0507 0.0507
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0829 0.0829
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.4448 0.5
Echinococcus multilocularis musashi 0.0033 0.0507 0.0507
Mycobacterium ulcerans hypothetical protein 0.0138 0.4448 0.5
Leishmania major hypothetical protein, conserved 0.0138 0.4448 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0507 0.114
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0507 0.0507
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1471 0.1471
Echinococcus granulosus protein MICAL 3 0.0138 0.4448 0.4448
Trypanosoma cruzi hypothetical protein, conserved 0.0138 0.4448 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Chlamydia trachomatis monooxygenase 0.0138 0.4448 0.5
Schistosoma mansoni lamin 0.0033 0.0507 0.114
Mycobacterium ulcerans oxidoreductase 0.0138 0.4448 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (functional) 0.0029 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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