Detailed information for compound 1738850

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.588 | Formula: C30H34Cl2N4O2S
  • H donors: 0 H acceptors: 2 LogP: 6.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C1n2c(=NC1(C)c1ccc(cc1)Cl)sc(c2C(C)C)C(=O)N1CCCC[C@H]1C(=O)N(C)C
  • InChi: 1S/C30H34Cl2N4O2S/c1-18(2)24-25(28(38)35-17-7-6-8-23(35)27(37)34(4)5)39-29-33-30(3,20-11-15-22(32)16-12-20)26(36(24)29)19-9-13-21(31)14-10-19/h9-16,18,23,26H,6-8,17H2,1-5H3/t23-,26?,30?/m0/s1
  • InChiKey: TXOXASKOGJVPIB-SOPIBMRQSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL References

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
Plasmodium vivax DNA topoisomerase 3, putative 0.0109 0.0414 0.0414
Toxoplasma gondii DNA topoisomerase family protein 0.0109 0.0414 0.0734
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.1525 1 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0109 0.0414 0.0734
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0109 0.0414 0.1983
Loa Loa (eye worm) DNA topoisomerase III 0.0109 0.0414 0.1983
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0109 0.0414 0.0734
Toxoplasma gondii DNA topoisomerase 2, putative 0.0356 0.2089 0.3701
Trichomonas vaginalis DNA topoisomerase II, putative 0.0356 0.2089 1
Plasmodium falciparum DNA topoisomerase 2 0.0356 0.2089 0.2089
Plasmodium falciparum DNA topoisomerase 3, putative 0.0109 0.0414 0.0414
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0882 0.5643 1
Entamoeba histolytica DNA topoisomerase III, putative 0.0109 0.0414 0.1983
Leishmania major DNA topoisomerase III, putative 0.0109 0.0414 0.0734
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0356 0.2089 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0356 0.2089 1
Mycobacterium ulcerans DNA topoisomerase I 0.0109 0.0414 0.0414
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0525 0.323 1
Giardia lamblia DNA topoisomerase III 0.0109 0.0414 0.2347
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0109 0.0414 0.1983
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0109 0.0414 0.0734
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0109 0.0414 0.0734
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0109 0.0414 0.1983
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.1525 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0882 0.5643 1
Brugia malayi GRF zinc finger family protein 0.0109 0.0414 0.1983
Trypanosoma cruzi DNA topoisomerase II, putative 0.0247 0.1351 0.2393
Entamoeba histolytica DNA topoisomerase III, putative 0.0109 0.0414 0.1983
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0247 0.1351 0.2393
Loa Loa (eye worm) TOPoisomerase family member 0.0356 0.2089 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0356 0.2089 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0109 0.0414 0.0734
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0109 0.0414 0.1983
Loa Loa (eye worm) hypothetical protein 0.0247 0.1351 0.6466
Treponema pallidum DNA topoisomerase I (topA) 0.0109 0.0414 0.0414
Brugia malayi DNA topoisomerase III 0.0109 0.0414 0.1983
Loa Loa (eye worm) hypothetical protein 0.0247 0.1351 0.6466
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0247 0.1351 0.2393
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0356 0.2089 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1525 1 1
Leishmania major DNA topoisomerase III, putative 0.0109 0.0414 0.0734
Leishmania major DNA topoisomerase 1A 0.0109 0.0414 0.0734
Trypanosoma cruzi DNA topoisomerase II, putative 0.0247 0.1351 0.2393
Mycobacterium ulcerans DNA gyrase subunit B 0.1525 1 1
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0109 0.0414 0.0414
Chlamydia trachomatis DNA topoisomerase I 0.0122 0.0502 0.0502
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0356 0.2089 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0882 0.5643 1
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0109 0.0414 0.1983
Schistosoma mansoni DNA topoisomerase II 0.0356 0.2089 1
Giardia lamblia DNA topoisomerase II 0.0309 0.1765 1
Plasmodium falciparum DNA gyrase subunit B 0.1525 1 1
Leishmania major mitochondrial DNA topoisomerase II 0.0882 0.5643 1
Brugia malayi DNA topoisomerase III beta-1 0.0109 0.0414 0.1983
Plasmodium vivax DNA gyrase subunit B, putative 0.1525 1 1
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0109 0.0414 0.1282
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0109 0.0414 0.1983
Leishmania major DNA topoisomerase ii 0.0247 0.1351 0.2393
Trypanosoma brucei DNA topoisomerase III, putative 0.0109 0.0414 0.0734
Trypanosoma cruzi DNA topoisomerase III, putative 0.0109 0.0414 0.0734
Giardia lamblia DNA topoisomerase III 0.0109 0.0414 0.2347
Trypanosoma brucei DNA topoisomerase IA, putative 0.0109 0.0414 0.0734
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0356 0.2089 1
Chlamydia trachomatis DNA gyrase subunit B 0.1 0.6446 0.6446
Plasmodium vivax DNA topoisomerase II, putative 0.0356 0.2089 0.2089
Trypanosoma brucei DNA topoisomerase III, putative 0.0109 0.0414 0.0734
Trypanosoma brucei DNA topoisomerase ii 0.0882 0.5643 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0356 0.2089 1
Brugia malayi Probable DNA topoisomerase II 0.0356 0.2089 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0356 0.2089 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0109 0.0414 0.1983
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0109 0.0414 0.1983
Echinococcus multilocularis rho GTPase activating protein 20 0.0109 0.0414 0.1983

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Inhibition of human His-tagged p53/GST-tagged MDM2 interaction after 60 mins by chemiluminescence assay ChEMBL. 23266121

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.

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