Detailed information for compound 1572579

Basic information

Technical information
  • TDR Targets ID: 1572579
  • Name: 2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)- 1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothio lan-3-yl)-N-methylacetamide
  • MW: 485.02 | Formula: C20H25ClN4O4S2
  • H donors: 0 H acceptors: 5 LogP: 2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1nnc(n1CC1CCCO1)SCC(=O)N(C1CCS(=O)(=O)C1)C
  • InChi: 1S/C20H25ClN4O4S2/c1-24(16-8-10-31(27,28)13-16)18(26)12-30-20-23-22-19(14-4-6-15(21)7-5-14)25(20)11-17-3-2-9-29-17/h4-7,16-17H,2-3,8-13H2,1H3
  • InChiKey: UHIACCARCKAQEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5-(4-chlorophenyl)-4-(tetrahydrofuran-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-acetamide
  • 2-[[5-(4-chlorophenyl)-4-(2-tetrahydrofuranylmethyl)-1,2,4-triazol-3-yl]thio]-N-(1,1-dioxo-3-thiolanyl)-N-methylacetamide
  • 2-[[5-(4-chlorophenyl)-4-(tetrahydrofurfuryl)-1,2,4-triazol-3-yl]thio]-N-(1,1-diketothiolan-3-yl)-N-methyl-acetamide
  • 2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-ethanamide
  • T5259445
  • MLS001010843
  • SMR000352919

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 DNA topoisomerase II 0.1106 0.2653 1
Loa Loa (eye worm) DNA topoisomerase III 0.0218 0.023 0.0866
Echinococcus multilocularis thyroid hormone receptor alpha 0.0184 0.0137 0.0316
Loa Loa (eye worm) hypothetical protein 0.0394 0.0712 0.2683
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.1106 0.2653 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0184 0.0137 0.0518
Leishmania major DNA topoisomerase ii 0.0888 0.206 0.7549
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0184 0.0137 0.0316
Toxoplasma gondii DNA topoisomerase 2, putative 0.1106 0.2653 0.2481
Plasmodium vivax DNA topoisomerase II, putative 0.1106 0.2653 0.2481
Loa Loa (eye worm) hypothetical protein 0.0494 0.0983 0.3706
Onchocerca volvulus 0.0218 0.023 0.0367
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.3798 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0184 0.0137 0.017
Plasmodium falciparum DNA gyrase subunit A 0.3798 1 1
Echinococcus multilocularis geminin 0.0205 0.0194 0.0534
Echinococcus granulosus geminin 0.0205 0.0194 0.0534
Brugia malayi DNA topoisomerase III beta-1 0.0218 0.023 0.0671
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0184 0.0137 0.017
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0184 0.0137 0.0316
Schistosoma mansoni thyroid hormone receptor 0.0184 0.0137 0.017
Loa Loa (eye worm) hypothetical protein 0.0184 0.0137 0.0518
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0184 0.0137 0.0316
Schistosoma mansoni coup transcription factor 0.0184 0.0137 0.017
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1106 0.2653 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0184 0.0137 0.0316
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0184 0.0137 0.0316
Echinococcus granulosus FTZ F1 alpha 0.0184 0.0137 0.0316
Leishmania major mitochondrial DNA topoisomerase II 0.1106 0.2653 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0184 0.0137 0.0316
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0184 0.0137 0.0316
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0184 0.0137 0.0316
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0184 0.0137 0.0316
Loa Loa (eye worm) hypothetical protein 0.0494 0.0983 0.3706
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0184 0.0137 0.0316
Schistosoma mansoni hypothetical protein 0.0205 0.0194 0.0392
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.3798 1 1
Loa Loa (eye worm) hypothetical protein 0.0394 0.0712 0.2683
Trypanosoma cruzi DNA topoisomerase II, putative 0.0888 0.206 0.7549
Loa Loa (eye worm) hypothetical protein 0.0184 0.0137 0.0518
Mycobacterium ulcerans DNA gyrase subunit A 0.3798 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.1106 0.2653 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0184 0.0137 0.0518
Giardia lamblia DNA topoisomerase II 0.101 0.2393 1
Chlamydia trachomatis DNA gyrase subunit A 0.0394 0.0712 0.0494
Brugia malayi DNA topoisomerase III 0.0218 0.023 0.0671
Plasmodium falciparum DNA topoisomerase 2 0.1106 0.2653 0.2481
Loa Loa (eye worm) hypothetical protein 0.0184 0.0137 0.0518
Echinococcus granulosus ecdysone induced protein 78C 0.0184 0.0137 0.0316
Chlamydia trachomatis DNA gyrase subunit B 0.1997 0.5083 0.4968
Plasmodium vivax DNA gyrase subunit A, putative 0.3798 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0194 0.0392
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.3798 1 1
Brugia malayi Probable DNA topoisomerase II 0.1106 0.2653 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0184 0.0137 0.0316
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0184 0.0137 0.0316
Chlamydia trachomatis DNA gyrase subunit B 0.1997 0.5083 0.4968
Brugia malayi Nuclear hormone receptor-like 1 0.0184 0.0137 0.0316
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0218 0.023 0.0769
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.1106 0.2653 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0184 0.0137 0.0316
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0184 0.0137 0.017
Loa Loa (eye worm) hypothetical protein 0.0184 0.0137 0.0518
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0218 0.023 0.0671
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0154 0.0055 0.0209
Brugia malayi ecdysteroid receptor 0.0184 0.0137 0.0316
Onchocerca volvulus DNA topoisomerase 2 homolog 0.1106 0.2653 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.1106 0.2653 1
Mycobacterium ulcerans DNA gyrase subunit B 0.1997 0.5083 0.4968
Onchocerca volvulus DNA topoisomerase 2 homolog 0.1106 0.2653 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.1997 0.5083 0.4968
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0184 0.0137 0.017
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0184 0.0137 0.0316
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0184 0.0137 0.0316
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0184 0.0137 0.0316
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0218 0.023 0.0671
Loa Loa (eye worm) hypothetical protein 0.0184 0.0137 0.0518
Loa Loa (eye worm) hypothetical protein 0.0184 0.0137 0.0518
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1106 0.2653 1
Schistosoma mansoni RAR-like nuclear receptor 0.0184 0.0137 0.017
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0184 0.0137 0.0316
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0888 0.206 0.7549
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0184 0.0137 0.017
Loa Loa (eye worm) steroid hormone receptor 0.0184 0.0137 0.0518
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0712 0.1577 0.1379
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0184 0.0137 0.0316
Schistosoma mansoni retinoic acid receptor RXR 0.0184 0.0137 0.017
Plasmodium falciparum DNA gyrase subunit B 0.1997 0.5083 0.4968
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0184 0.0137 0.0316
Plasmodium vivax DNA gyrase subunit B, putative 0.1997 0.5083 0.4968
Entamoeba histolytica DNA topoisomerase II, putative 0.1106 0.2653 1
Brugia malayi Steroid receptor seven-up type 2 0.0184 0.0137 0.0316
Schistosoma mansoni thyroid hormone receptor 0.0184 0.0137 0.017
Schistosoma mansoni steroid hormone receptor ad4bp 0.0184 0.0137 0.017
Trypanosoma brucei DNA topoisomerase ii 0.1106 0.2653 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0218 0.023 0.0531
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0184 0.0137 0.0316
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0184 0.0137 0.0518
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.1997 0.5083 0.4968
Brugia malayi steroid hormone receptor 0.0184 0.0137 0.0316
Schistosoma mansoni nuclear hormone receptor 0.0184 0.0137 0.017
Brugia malayi GRF zinc finger family protein 0.0218 0.023 0.0671
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0184 0.0137 0.0518
Trypanosoma cruzi DNA topoisomerase II, putative 0.0888 0.206 0.7549
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0184 0.0137 0.0316
Loa Loa (eye worm) hypothetical protein 0.0184 0.0137 0.0518
Brugia malayi photoreceptor-specific nuclear receptor 0.0184 0.0137 0.0316
Echinococcus multilocularis FTZ F1 alpha 0.0184 0.0137 0.0316
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0184 0.0137 0.017
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0184 0.0137 0.0316
Echinococcus multilocularis rho GTPase activating protein 20 0.0218 0.023 0.0671
Brugia malayi nuclear receptor NHR-88 0.0184 0.0137 0.0316
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.1106 0.2653 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0184 0.0137 0.0316
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0218 0.023 0.0866
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1811 0.4576 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0218 0.023 0.0531
Brugia malayi DNA topoisomerase II, alpha isozyme 0.1106 0.2653 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0184 0.0137 0.0316
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0184 0.0137 0.0316
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.3798 1 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0218 0.023 0.0769
Loa Loa (eye worm) hypothetical protein 0.0184 0.0137 0.0518
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0218 0.023 0.0671
Trichomonas vaginalis DNA topoisomerase II, putative 0.1106 0.2653 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0184 0.0137 0.0518
Brugia malayi nuclear hormone receptor 0.0184 0.0137 0.0316
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0184 0.0137 0.0518
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0888 0.206 0.7549
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0184 0.0137 0.0316
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0184 0.0137 0.0518
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0184 0.0137 0.0316

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 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

Species name Source Reference Is orphan
Homo sapiens 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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