Detailed information for compound 987576

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.315 | Formula: C25H28Cl4N2
  • H donors: 1 H acceptors: 0 LogP: 7.26 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1Cl)C1CC2(CCNC1C(C2)c1ccc(c(c1)Cl)Cl)N1CCCCC1
  • InChi: 1S/C25H28Cl4N2/c26-20-6-4-16(12-22(20)28)18-14-25(31-10-2-1-3-11-31)8-9-30-24(18)19(15-25)17-5-7-21(27)23(29)13-17/h4-7,12-13,18-19,24,30H,1-3,8-11,14-15H2
  • InChiKey: MNNWEZCFQBFYRP-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
Chlamydia trachomatis DNA gyrase subunit B 0.00818172 0.057749 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0157486 0.180305 0.716947
Loa Loa (eye worm) carboxylesterase 0.0273203 0.367725 1
Schistosoma mansoni DNA topoisomerase type I 0.0187647 0.229155 0.623171
Trypanosoma brucei DNA topoisomerase ii 0.0157486 0.180305 0.716947
Leishmania major DNA topoisomerase IB, large subunit 0.0187647 0.229155 1
Brugia malayi Carboxylesterase family protein 0.0273203 0.367725 1
Brugia malayi Probable DNA topoisomerase II 0.0141058 0.153697 0.417968
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.00818172 0.057749 0.0068166
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0133487 0.141436 0.491724
Trichomonas vaginalis DNA topoisomerase II, putative 0.0141058 0.153697 1
Echinococcus granulosus carboxylesterase 5A 0.0273203 0.367725 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0141058 0.153697 0.417968
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.00818172 0.057749 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0157486 0.180305 0.716947
Schistosoma mansoni DNA topoisomerase type I 0.0187647 0.229155 0.623171
Plasmodium vivax telomerase reverse transcriptase, putative 0.0663583 1 1
Echinococcus multilocularis acetylcholinesterase 0.0273203 0.367725 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0141058 0.153697 0.5
Echinococcus granulosus acetylcholinesterase 0.0273203 0.367725 1
Loa Loa (eye worm) DNA topoisomerase I 0.0187647 0.229155 0.623171
Leishmania major DNA topoisomerase ii 0.0133487 0.141436 0.491724
Onchocerca volvulus DNA topoisomerase 2 homolog 0.00955664 0.0800177 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0141058 0.153697 0.562772
Schistosoma mansoni DNA topoisomerase type I 0.0187647 0.229155 0.623171
Mycobacterium ulcerans DNA gyrase subunit B 0.00818172 0.057749 1
Loa Loa (eye worm) hypothetical protein 0.00956988 0.0802321 0.218185
Loa Loa (eye worm) acetylcholinesterase 1 0.0273203 0.367725 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.00955664 0.0800177 1
Plasmodium falciparum DNA topoisomerase 2 0.0141058 0.153697 0.101829
Brugia malayi DNA topoisomerase I 0.0187647 0.229155 0.623171
Plasmodium falciparum telomerase reverse transcriptase 0.0663583 1 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.00810909 0.0565725 0.707
Echinococcus granulosus acetylcholinesterase 0.0273203 0.367725 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.00955664 0.0800177 1
Loa Loa (eye worm) TOPoisomerase family member 0.0141058 0.153697 0.417968
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0141058 0.153697 0.417968
Loa Loa (eye worm) hypothetical protein 0.00578184 0.0188795 0.0513415
Loa Loa (eye worm) hypothetical protein 0.00956988 0.0802321 0.218185
Schistosoma mansoni DNA topoisomerase II 0.0141058 0.153697 0.417968
Leishmania major mitochondrial DNA topoisomerase II 0.0157486 0.180305 0.716947
Echinococcus multilocularis acetylcholinesterase 0.0273203 0.367725 1
Giardia lamblia DNA topoisomerase II 0.0133749 0.141859 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0133487 0.141436 0.491724
Toxoplasma gondii DNA topoisomerase I, putative 0.0187647 0.229155 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0133487 0.141436 0.491724
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0273203 0.367725 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0141058 0.153697 0.417968
Trypanosoma cruzi DNA topoisomerase II, putative 0.0133487 0.141436 0.491724
Loa Loa (eye worm) hypothetical protein 0.00578184 0.0188795 0.0513415
Echinococcus multilocularis DNA topoisomerase 1 0.0187647 0.229155 0.623171
Loa Loa (eye worm) hypothetical protein 0.0273203 0.367725 1
Echinococcus granulosus DNA topoisomerase 1 0.0187647 0.229155 0.623171
Echinococcus multilocularis carboxylesterase 5A 0.0273203 0.367725 1
Plasmodium falciparum topoisomerase I 0.0187647 0.229155 0.181911
Loa Loa (eye worm) hypothetical protein 0.0273203 0.367725 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.00818172 0.057749 1
Brugia malayi Carboxylesterase family protein 0.0273203 0.367725 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0141058 0.153697 0.417968
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0187647 0.229155 1
Plasmodium vivax DNA topoisomerase II, putative 0.0141058 0.153697 0.101829
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0187647 0.229155 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.00818172 0.057749 0.5
Plasmodium vivax topoisomerase I, putative 0.0187647 0.229155 0.181911

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.16 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 after 72 hrs by microplate alamar blue assay ChEMBL. 18502136
IC50 (functional) = 0.54 uM Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 after 48 hrs ChEMBL. 18502136

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 18502136
Plasmodium falciparum ChEMBL23 18502136

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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