Detailed information for compound 1509793

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.841 | Formula: C21H20ClNO4
  • H donors: 2 H acceptors: 4 LogP: 3.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CN1C(c2cccc(c2)Cl)C(=C(C1=O)O)C(=O)c1ccc(cc1)C)O
  • InChi: 1S/C21H20ClNO4/c1-12-6-8-14(9-7-12)19(25)17-18(15-4-3-5-16(22)10-15)23(11-13(2)24)21(27)20(17)26/h3-10,13,18,24,26H,11H2,1-2H3
  • InChiKey: WEZFRVQXPUQRRT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis rho GTPase activating protein 20 0.0055 0.0296 0.0896
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0277 0.2894 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0501 0.55 0.55
Leishmania major DNA topoisomerase ii 0.0223 0.2258 0.7549
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.1189 0.3604
Brugia malayi Probable DNA topoisomerase II 0.0277 0.2894 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0813 0.2463
Brugia malayi DNA topoisomerase III beta-1 0.0055 0.0296 0.1022
Loa Loa (eye worm) hypothetical protein 0.0124 0.1104 0.3345
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0223 0.2258 0.78
Mycobacterium ulcerans DNA gyrase subunit B 0.0501 0.55 0.5362
Schistosoma mansoni hypothetical protein 0.0312 0.33 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0277 0.2894 1
Giardia lamblia DNA topoisomerase II 0.0253 0.2615 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0501 0.55 0.5362
Schistosoma mansoni hypothetical protein 0.0172 0.1663 0.504
Toxoplasma gondii DNA topoisomerase family protein 0.0055 0.0296 0.0296
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0055 0.0296 0.0896
Plasmodium vivax DNA topoisomerase 3, putative 0.0055 0.0296 0.0296
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.1189 0.3604
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0055 0.0296 0.0896
Chlamydia trachomatis DNA gyrase subunit B 0.0501 0.55 0.5362
Leishmania major mitochondrial DNA topoisomerase II 0.0277 0.2894 1
Loa Loa (eye worm) TOPoisomerase family member 0.0277 0.2894 0.8772
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0312 0.33 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0277 0.2894 1
Trypanosoma brucei DNA topoisomerase III, putative 0.0055 0.0296 0.1022
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0277 0.2894 0.8772
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0055 0.0296 0.0296
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0388 0.4185 1
Echinococcus granulosus geminin 0.0172 0.1663 0.504
Plasmodium vivax DNA topoisomerase II, putative 0.0277 0.2894 0.2894
Brugia malayi DNA topoisomerase III 0.0055 0.0296 0.1022
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0277 0.2894 1
Trypanosoma brucei DNA topoisomerase ii 0.0277 0.2894 1
Brugia malayi GRF zinc finger family protein 0.0055 0.0296 0.1022
Trypanosoma cruzi DNA topoisomerase II, putative 0.0223 0.2258 0.7549
Schistosoma mansoni DNA topoisomerase II 0.0277 0.2894 0.8772
Chlamydia trachomatis DNA gyrase subunit A 0.0099 0.0813 0.0533
Schistosoma mansoni hypothetical protein 0.0172 0.1663 0.504
Echinococcus granulosus snurportin 1 0.0312 0.33 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.1104 0.3345
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0277 0.2894 0.8772
Brugia malayi MH2 domain containing protein 0.0131 0.1189 0.4109
Echinococcus multilocularis snurportin 1 0.0312 0.33 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0277 0.2894 0.2894
Trichomonas vaginalis DNA topoisomerase II, putative 0.0277 0.2894 1
Plasmodium falciparum DNA gyrase subunit B 0.0501 0.55 0.55
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0277 0.2894 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0813 0.2463
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0055 0.0296 0.0896
Trypanosoma brucei DNA topoisomerase III, putative 0.0055 0.0296 0.1022
Loa Loa (eye worm) DNA topoisomerase III 0.0055 0.0296 0.0896
Trypanosoma cruzi DNA topoisomerase II, putative 0.0223 0.2258 0.7549
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0223 0.2258 0.78
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0277 0.2894 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0277 0.2894 1
Echinococcus multilocularis geminin 0.0172 0.1663 0.504
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0277 0.2894 1
Brugia malayi RNA, U transporter 1 0.0083 0.0629 0.2172
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0055 0.0296 0.0896
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0055 0.0296 0.0896
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0055 0.0296 0.0896
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0501 0.55 0.5362
Trypanosoma brucei DNA topoisomerase IA, putative 0.0055 0.0296 0.1022
Chlamydia trachomatis DNA gyrase subunit B 0.0501 0.55 0.5362
Plasmodium falciparum DNA topoisomerase 2 0.0277 0.2894 0.2894
Plasmodium falciparum DNA topoisomerase 3, putative 0.0055 0.0296 0.0296
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0179 0.1741 0.1741

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.98 Inhibition of Cy3-labeled annexin A2(1-14)-Cy5- labeled S100A10 interaction after 5 mins by counterscreen assay ChEMBL. 21375334
IC50 (binding) = 105 uM Inhibition of Cy3-labeled annexin A2(1-14)-Cy5- labeled S100A10 interaction after 5 mins by counterscreen assay ChEMBL. 21375334

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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