Detailed information for compound 788042

Basic information

Technical information
  • TDR Targets ID: 788042
  • Name: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(4- methylphenyl)amino]-N-[(4-methoxyphenyl)methy l]acetamide
  • MW: 442.531 | Formula: C22H26N4O4S
  • H donors: 2 H acceptors: 4 LogP: 2.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1c(C)n[nH]c1C)c1ccc(cc1)C
  • InChi: 1S/C22H26N4O4S/c1-15-5-9-19(10-6-15)26(31(28,29)22-16(2)24-25-17(22)3)14-21(27)23-13-18-7-11-20(30-4)12-8-18/h5-12H,13-14H2,1-4H3,(H,23,27)(H,24,25)
  • InChiKey: MYQJHCJMXFDENJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(4-methylphenyl)amino]-N-(4-methoxybenzyl)acetamide
  • 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(4-methylphenyl)amino]-N-[(4-methoxyphenyl)methyl]ethanamide
  • C436-2689
  • NCGC00108472-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0025 0.0422 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0025 0.0422 0.5
Leishmania major pteridine reductase 1 0.0025 0.0422 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0369 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0369 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3745 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0025 0.0422 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0937 1
Entamoeba histolytica hypothetical protein 0.0043 0.0937 1
Schistosoma mansoni dihydropteridine reductase 0.0025 0.0422 0.4501
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0025 0.0422 0.1127
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0369 1 1
Trypanosoma brucei pteridine reductase 1 0.0025 0.0422 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0937 1
Trypanosoma brucei oxidoreductase-like protein 0.0025 0.0422 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0422 0.5
Leishmania major oxidoreductase-like protein 0.0025 0.0422 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0422 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0422 0.1127
Trichomonas vaginalis hypothetical protein 0.0369 1 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0937 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0369 1 1
Brugia malayi hypothetical protein 0.0043 0.0937 0.2503
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3745 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0422 0.1127
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0025 0.0422 0.4501
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0025 0.0422 0.4501
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0369 1 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0025 0.0422 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0025 0.0422 0.4501
Brugia malayi MH2 domain containing protein 0.0144 0.3745 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0937 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0025 0.0422 0.5
Onchocerca volvulus 0.0025 0.0422 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0937 1
Entamoeba histolytica hypothetical protein 0.0043 0.0937 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0025 0.0422 0.1127
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0369 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0025 0.0422 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0937 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0025 0.0422 0.1127
Loa Loa (eye worm) oxidoreductase 0.0025 0.0422 0.1127
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0369 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3109 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) 2.5119 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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