Detailed information for compound 1726521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.924 | Formula: C20H21ClN4O3S
  • H donors: 1 H acceptors: 4 LogP: 2.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(c2nc(cc(n2)C2(CC2)S(=O)(=O)C)N2CCOCC2)c2c(c1)[nH]cc2
  • InChi: 1S/C20H21ClN4O3S/c1-29(26,27)20(3-4-20)17-12-18(25-6-8-28-9-7-25)24-19(23-17)15-10-13(21)11-16-14(15)2-5-22-16/h2,5,10-12,22H,3-4,6-9H2,1H3
  • InChiKey: WSRHQGRBRHLTQV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATR serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans potential phosphatidylinositol kinase similar to S. cerevisiae MEC1 (YBR136W) involved in DNA repair and recombination Get druggable targets OG5_128386 All targets in OG5_128386
Trypanosoma brucei gambiense phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase Get druggable targets OG5_128386 All targets in OG5_128386
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania infantum phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family Get druggable targets OG5_128386 All targets in OG5_128386
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128386 All targets in OG5_128386
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma japonicum Serine/threonine-protein kinase ATR, putative Get druggable targets OG5_128386 All targets in OG5_128386
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma japonicum Serine/threonine-protein kinase atr, putative Get druggable targets OG5_128386 All targets in OG5_128386
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase Get druggable targets OG5_128386 All targets in OG5_128386
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania braziliensis phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Cryptosporidium hominis ataxia telangiectasia and Rad3-related protein Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma japonicum ko:K06640 ataxia telangiectasia and Rad3 related, putative Get druggable targets OG5_128386 All targets in OG5_128386
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_128386 All targets in OG5_128386
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase Get druggable targets OG5_128386 All targets in OG5_128386
Candida albicans potential phosphatidylinositol kinase similar to S. cerevisiae MEC1 (YBR136W) involved in DNA repair and recombination Get druggable targets OG5_128386 All targets in OG5_128386
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386
Babesia bovis phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania mexicana phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania major phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Leishmania donovani phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative Get druggable targets OG5_128386 All targets in OG5_128386
Cryptosporidium parvum FRP1 like protein involved in DNA repair with a FAT domain and a phosphatidylinositol kinase domain at the C-terminus Get druggable targets OG5_128386 All targets in OG5_128386
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128386 All targets in OG5_128386

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
Trichomonas vaginalis DNA topoisomerase II, putative 0.0063 0.1526 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0035 0.0482 0.1453
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0111 0.3316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0128 0.0838
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0083 0.2259 1
Leishmania major DNA topoisomerase ii 0.0053 0.1154 0.348
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0053 0.1154 0.348
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.0482 0.3159
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0063 0.1526 0.6754
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0063 0.1526 0.6754
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0063 0.1526 0.5
Schistosoma mansoni DNA topoisomerase II 0.0063 0.1526 0.6754
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0063 0.1526 0.6754
Loa Loa (eye worm) hypothetical protein 0.003 0.031 0.2035
Loa Loa (eye worm) hypothetical protein 0.003 0.031 0.2035
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0083 0.2259 0.6812
Trypanosoma cruzi DNA topoisomerase II, putative 0.0053 0.1154 0.348
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0081 0.2193 0.2193
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0035 0.0482 0.1453
Plasmodium falciparum DNA gyrase subunit B 0.014 0.4388 0.3378
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0063 0.1526 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0482 0.3159
Chlamydia trachomatis DNA gyrase subunit B 0.014 0.4388 0.4208
Chlamydia trachomatis DNA gyrase subunit B 0.0092 0.2598 0.236
Entamoeba histolytica DNA topoisomerase II, putative 0.0063 0.1526 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0063 0.1526 0.1526
Loa Loa (eye worm) hypothetical protein 0.0023 0.0031 0.0205
Loa Loa (eye worm) TOPoisomerase family member 0.0063 0.1526 1
Trypanosoma brucei DNA topoisomerase ii 0.0111 0.3316 1
Brugia malayi Probable DNA topoisomerase II 0.0063 0.1526 0.6754
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0025 0.0128 0.0838
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0063 0.1526 0.6754
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0083 0.2259 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0083 0.2259 0.6812
Plasmodium vivax DNA gyrase subunit B, putative 0.014 0.4388 0.3378
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0111 0.3316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0083 0.2259 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0031 0.0205
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0139 0.4342 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0053 0.1154 0.348
Leishmania major mitochondrial DNA topoisomerase II 0.0111 0.3316 1
Giardia lamblia DNA topoisomerase II 0.0058 0.1363 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0083 0.2259 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0063 0.1526 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0053 0.1154 0.348

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.016 uM Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA ChEMBL. 23394205
IC50 (binding) = 0.72 uM Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide ChEMBL. 23394205

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

1 literature reference was collected for this gene.

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