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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus lamin dm0 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
Brugia malayi Intermediate filament tail domain containing 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin 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 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
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
Echinococcus granulosus 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
Onchocerca volvulus 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 japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin 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 multilocularis musashi 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
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein 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 mansoni intermediate filament proteins 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 multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Schistosoma mansoni survival motor neuron protein 0.0058 0.1471 0.3307
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0138 0.4448 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0138 0.4448 0.5
Toxoplasma gondii FAD binding domain-containing protein 0.0138 0.4448 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0507 0.114
Echinococcus granulosus lamin 0.0033 0.0507 0.0507
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.4448 0.5
Brugia malayi intermediate filament protein 0.0033 0.0507 0.0507
Loa Loa (eye worm) hypothetical protein 0.0138 0.4448 0.4448
Mycobacterium tuberculosis Possible oxidoreductase 0.0138 0.4448 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1471 0.1471
Trypanosoma brucei Monooxygenase, putative 0.0138 0.4448 0.5
Mycobacterium ulcerans hypothetical protein 0.0138 0.4448 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0915 0.2058
Echinococcus multilocularis protein MICAL 3 0.0138 0.4448 0.4448
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0138 0.4448 0.4448
Echinococcus multilocularis lamin 0.0033 0.0507 0.0507
Echinococcus granulosus intermediate filament protein 0.0033 0.0507 0.0507
Mycobacterium ulcerans oxidoreductase 0.0138 0.4448 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Chlamydia trachomatis monooxygenase 0.0138 0.4448 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0507 0.0507
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0915 0.0915
Toxoplasma gondii FAD binding domain-containing protein 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
Schistosoma mansoni hypothetical protein 0.0138 0.4448 1
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0138 0.4448 0.5
Mycobacterium ulcerans hypothetical protein 0.0138 0.4448 0.5
Schistosoma mansoni monoxygenase 0.0138 0.4448 1
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0138 0.4448 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0915 0.2058
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1544 0.1544
Loa Loa (eye worm) hypothetical protein 0.0032 0.0485 0.0485
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0138 0.4448 0.4448
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1544 0.1544
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0138 0.4448 0.5
Leishmania major hypothetical protein, conserved 0.0138 0.4448 0.5
Plasmodium vivax hypothetical protein, conserved 0.0138 0.4448 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1544 0.1544
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Schistosoma mansoni lamin 0.0033 0.0507 0.114
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0138 0.4448 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0829 0.1865
Schistosoma mansoni hypothetical protein 0.0058 0.1471 0.3307
Mycobacterium ulcerans oxidoreductase GMC-type 0.0138 0.4448 0.5
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0138 0.4448 0.5
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0138 0.4448 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0507 0.0507
Brugia malayi hypothetical protein 0.0043 0.0915 0.0915
Schistosoma mansoni lamin 0.0033 0.0507 0.114
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0829 0.0829
Loa Loa (eye worm) hypothetical protein 0.006 0.1544 0.1544
Echinococcus multilocularis musashi 0.0033 0.0507 0.0507
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0507 0.0507
Echinococcus multilocularis lamin dm0 0.0033 0.0507 0.0507
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0138 0.4448 0.5
Mycobacterium ulcerans hypothetical protein 0.0138 0.4448 0.5
Mycobacterium leprae possibleputative FAD-linked 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 protein MICAL 3 0.0138 0.4448 0.4448
Leishmania major hypothetical protein, conserved 0.0138 0.4448 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0507 0.0507
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.4448 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0829 0.0829
Onchocerca volvulus 0.0058 0.1471 1
Mycobacterium tuberculosis Possible 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.