Detailed information for compound 176878

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.323 | Formula: C20H15Cl2N3O2S
  • H donors: 2 H acceptors: 3 LogP: 5.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)Cl
  • InChi: 1S/C20H15Cl2N3O2S/c1-28(26,27)25-15-6-4-14(5-7-15)23-20-16-8-2-12(21)10-18(16)24-19-11-13(22)3-9-17(19)20/h2-11,25H,1H3,(H,23,24)
  • InChiKey: DTSSDCZMUXAHOV-UHFFFAOYSA-N  


Substructure search Similarity search

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 Pyruvate dehydrogenase (lipoamide) kinase 0.024344 0.193551 0.193551
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.024344 0.193551 0.233303
Onchocerca volvulus DNA topoisomerase 2 homolog 0.024344 0.193551 0.345913
Leishmania major heat shock protein 83-1 0.104908 1 1
Trypanosoma cruzi heat shock protein, putative 0.0568004 0.518442 0.402866
Plasmodium falciparum heat shock protein 90, putative 0.056613 0.516566 0.400539
Mycobacterium ulcerans putative regultory protein 0.024344 0.193551 0.233303
Mycobacterium ulcerans two component regulator - sensor kinase 0.024344 0.193551 0.233303
Brugia malayi hypothetical protein 0.0325443 0.275636 0.275636
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.024344 0.193551 0.233303
Leishmania major heat shock protein 83-1 0.104908 1 1
Schistosoma mansoni aryl hydrocarbon receptor 0.00970052 0.0469685 0.0469685
Trypanosoma brucei heat shock protein, putative 0.104908 1 1
Plasmodium falciparum endoplasmin, putative 0.0687553 0.638111 0.551256
Trypanosoma brucei heat shock protein 90, putative 0.104908 1 1
Brugia malayi heat shock protein 90 0.104908 1 1
Leishmania major heat shock protein 83-1 0.104908 1 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0568004 0.518442 0.518442
Trypanosoma brucei heat shock protein, putative 0.104908 1 1
Plasmodium vivax heat shock protein, putative 0.0445987 0.396302 0.251412
Schistosoma mansoni heat shock protein 0.104908 1 1
Plasmodium vivax heat shock protein 90, putative 0.0568004 0.518442 0.402866
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.00842122 0.0341626 0.0341626
Trypanosoma cruzi heat shock protein 85, putative 0.104908 1 1
Brugia malayi Hsp90 protein 0.0568004 0.518442 0.518442
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.024344 0.193551 0.193551
Schistosoma mansoni tyrosine kinase 0.00833237 0.0332732 0.0332732
Leishmania major heat shock protein 83-1 0.104908 1 1
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0445987 0.396302 0.251412
Loa Loa (eye worm) hypothetical protein 0.0325443 0.275636 0.275636
Treponema pallidum heat shock protein 90 0.0807512 0.758191 1
Brugia malayi Probable DNA topoisomerase II 0.024344 0.193551 0.193551
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0807512 0.758191 1
Schistosoma mansoni tyrosine kinase 0.00833237 0.0332732 0.0332732
Trichomonas vaginalis heat shock protein, putative 0.104908 1 1
Mycobacterium ulcerans two component sensor kinase MprB 0.024344 0.193551 0.233303
Echinococcus multilocularis epidermal growth factor receptor 0.00842122 0.0341626 0.0341626
Loa Loa (eye worm) TOPoisomerase family member 0.024344 0.193551 0.193551
Leishmania major heat shock protein 83-1 0.104908 1 1
Schistosoma mansoni tyrosine kinase 0.00833237 0.0332732 0.0332732
Plasmodium vivax endoplasmin, putative 0.104908 1 1
Trichomonas vaginalis heat shock protein, putative 0.0687553 0.638111 0.551256
Leishmania major heat shock protein 83-1 0.104908 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.024344 0.193551 0.193551
Echinococcus multilocularis transfer RNA-Lys 0.00717948 0.0217327 0.0217327
Echinococcus multilocularis epidermal growth factor receptor 0.0156735 0.106758 0.106758
Plasmodium falciparum heat shock protein 90 0.104908 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.024344 0.193551 0.233303
Trypanosoma brucei heat shock protein, putative 0.104908 1 1
Echinococcus granulosus heat shock protein 90 0.0805638 0.756315 0.756315
Schistosoma mansoni tyrosine kinase 0.0156735 0.106758 0.106758
Leishmania major heat shock protein 83-1 0.104908 1 1
Trypanosoma brucei heat shock protein 84, putative 0.0568004 0.518442 0.402866
Trypanosoma cruzi heat shock protein 85, putative 0.104908 1 1
Echinococcus multilocularis heat shock protein 90 0.0805638 0.756315 0.756315
Loa Loa (eye worm) heat shock protein 75 0.0568004 0.518442 0.518442
Loa Loa (eye worm) hypothetical protein 0.024344 0.193551 0.193551
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.024344 0.193551 0.233303
Echinococcus multilocularis endoplasmin 0.0807512 0.758191 0.758191
Schistosoma mansoni DNA topoisomerase II 0.024344 0.193551 0.193551
Giardia lamblia Grp94/Hsp90 0.0807512 0.758191 0.700156
Loa Loa (eye worm) TK/EGFR protein kinase 0.0156735 0.106758 0.106758
Brugia malayi hypoxia-induced factor 1 0.0300233 0.250401 0.250401
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0568004 0.518442 0.518442
Trypanosoma cruzi heat shock protein 90, putative 0.0604966 0.55544 0.448744
Echinococcus granulosus endoplasmin 0.0807512 0.758191 0.758191
Echinococcus granulosus heat shock protein 90 0.104908 1 1
Trichomonas vaginalis heat shock protein, putative 0.0805638 0.756315 0.697829
Trypanosoma brucei heat shock protein 90, putative 0.104908 1 1
Schistosoma mansoni endoplasmin 0.104908 1 1
Leishmania major heat shock protein 83-1 0.104908 1 1
Trypanosoma brucei heat shock protein, putative 0.104908 1 1
Leishmania major heat shock protein 83-1 0.104908 1 1
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.024344 0.193551 0.233303
Toxoplasma gondii Hsp90 domain-containing protein 0.0445987 0.396302 0.251412
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.024344 0.193551 0.345913
Trypanosoma cruzi heat shock protein 85, putative 0.104908 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0156735 0.106758 0.106758
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0807512 0.758191 1
Schistosoma mansoni endoplasmin 0.104908 1 1
Leishmania major heat shock protein 83-1 0.104908 1 1
Echinococcus granulosus epidermal growth factor receptor 0.00842122 0.0341626 0.0341626
Loa Loa (eye worm) hypoxia-induced factor 1 0.0300233 0.250401 0.250401
Trypanosoma cruzi heat shock protein 85, putative 0.0805638 0.756315 0.697829
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0807512 0.758191 0.700156
Trichomonas vaginalis heat shock protein, putative 0.0807512 0.758191 0.700156
Leishmania major heat shock protein 83-1 0.104908 1 1
Echinococcus multilocularis heat shock protein 90 0.104908 1 1
Mycobacterium ulcerans heat shock protein 90 0.0807512 0.758191 1
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.024344 0.193551 0.233303
Toxoplasma gondii heat shock protein 90, putative 0.104908 1 1
Toxoplasma gondii heat shock protein 75, putative 0.0568004 0.518442 0.402866
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.024344 0.193551 0.193551
Trypanosoma brucei heat shock protein, putative 0.104908 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.024344 0.193551 0.193551
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0805638 0.756315 0.756315
Plasmodium vivax heat shock protein 86, putative 0.104908 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0805638 0.756315 0.697829
Trypanosoma brucei heat shock protein, putative 0.104908 1 1
Schistosoma mansoni tyrosine kinase 0.00842122 0.0341626 0.0341626
Trichomonas vaginalis heat shock protein, putative 0.0444113 0.394425 0.249085
Entamoeba histolytica heat shock protein 90, putative 0.104908 1 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0568004 0.518442 1
Loa Loa (eye worm) heat shock protein 90 0.104908 1 1
Schistosoma mansoni single-minded 0.00970052 0.0469685 0.0469685
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.024344 0.193551 0.233303
Trichomonas vaginalis endoplasmin, putative 0.0687553 0.638111 0.551256
Leishmania major heat shock protein, putative 0.0568004 0.518442 0.402866
Trypanosoma brucei heat shock protein, putative 0.104908 1 1
Leishmania major heat shock protein 83-1 0.104908 1 1
Plasmodium falciparum heat shock protein 90, putative 0.0445987 0.396302 0.251412
Leishmania major heat shock protein 83-1 0.104908 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.104908 1 1
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.024344 0.193551 0.233303
Loa Loa (eye worm) hypothetical protein 0.024344 0.193551 0.193551
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.024344 0.193551 0.233303
Echinococcus granulosus heat shock protein 0.104908 1 1
Entamoeba histolytica heat shock protein 90, putative 0.104908 1 1
Trypanosoma brucei heat shock protein, putative 0.104908 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.024344 0.193551 0.193551
Toxoplasma gondii heat shock protein HSP90 0.104908 1 1
Loa Loa (eye worm) endoplasmin 0.104908 1 1
Trichomonas vaginalis heat shock protein, putative 0.0807512 0.758191 0.700156
Loa Loa (eye worm) hypothetical protein 0.024344 0.193551 0.193551
Leishmania major heat shock protein 83-1 0.104908 1 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.024344 0.193551 0.193551
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.026865 0.218787 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0807512 0.758191 1
Brugia malayi PAS domain containing protein 0.00970052 0.0469685 0.0469685
Leishmania major heat shock protein 83-1 0.104908 1 1
Leishmania major heat shock protein 83-1 0.104908 1 1
Brugia malayi Endoplasmin precursor 0.104908 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.024344 0.193551 0.193551
Trypanosoma cruzi heat shock protein 90, putative 0.104908 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0156735 0.106758 0.106758
Echinococcus granulosus single minded 2 0.00717948 0.0217327 0.0217327
Schistosoma mansoni heat shock protein 0.0568004 0.518442 0.518442
Giardia lamblia Heat shock protein HSP 90-alpha 0.0805638 0.756315 0.697829
Echinococcus multilocularis heat shock protein 0.104908 1 1
Brugia malayi kinase, mitochondrial precursor 0.024344 0.193551 0.193551
Brugia malayi bHLH-PAS transcription factor 0.00717948 0.0217327 0.0217327
Leishmania major heat shock protein 83-1 0.104908 1 1
Schistosoma mansoni heat shock protein 0.104908 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.024344 0.193551 0.345913
Trypanosoma brucei Heat shock protein 83, putative 0.104908 1 1
Schistosoma mansoni tyrosine kinase 0.00842122 0.0341626 0.0341626
Giardia lamblia Heat shock protein HSP 90-alpha 0.104908 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 350 nM Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 after 24 hrs by [3H]hypoxanthine uptake ChEMBL. 18395298
IC50 (functional) = 0 uM Antimicrobial activity against Plasmodium falciparum ChEMBL. 20185316
Log 1/D50 (functional) < 3 Drug concentration in mole/kg/day providing 50% extension of life in intraperitoneally implanted leukemia L1210 mice. ChEMBL. 7069706
Log 1/LD10 (ADMET) < 3 Compound concentration in mole/kg/day lethal to 10% of mice ChEMBL. 7069706

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 18395298

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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