Detailed information for compound 421513

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.688 | Formula: C16H11ClINS
  • H donors: 0 H acceptors: 0 LogP: 6.25 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)cc1c([n+]2C)c2c(s1)cccc2.[I-]
  • InChi: 1S/C16H11ClNS.HI/c1-18-13-7-6-11(17)8-10(13)9-15-16(18)12-4-2-3-5-14(12)19-15;/h2-9H,1H3;1H/q+1;/p-1
  • InChiKey: ODOLYCTUMUXAKP-UHFFFAOYSA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma cruzi trypanothione reductase, putative Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast trypanothione reductase, putative 492 aa 548 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum thioredoxin reductase 0.0076 0.1362 0.5
Loa Loa (eye worm) matrixin family protein 0.0093 0.2157 0.2157
Trypanosoma cruzi trypanothione reductase, putative 0.0076 0.1362 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.014 0.4346 0.3454
Toxoplasma gondii thioredoxin reductase 0.0076 0.1362 0.5
Leishmania major trypanothione reductase 0.0076 0.1362 0.5
Trypanosoma brucei trypanothione reductase 0.0076 0.1362 0.5
Plasmodium falciparum glutathione reductase 0.0076 0.1362 0.5
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0261 1 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0261 1 1
Brugia malayi Hemopexin family protein 0.0055 0.0359 0.0359
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.014 0.4346 0.3454
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0261 1 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0139 0.4285 0.4285
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.007 0.1096 0.1096
Loa Loa (eye worm) glutathione reductase 0.0076 0.1362 0.1362
Schistosoma mansoni dopamine-beta-monooxygenase 0.0139 0.4285 0.4072
Onchocerca volvulus Matrilysin homolog 0.0085 0.1797 1
Loa Loa (eye worm) matrixin family protein 0.0085 0.1797 0.1797
Brugia malayi Thioredoxin reductase 0.0076 0.1362 0.1362
Onchocerca volvulus Matrix metalloproteinase homolog 0.0085 0.1797 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0139 0.4285 0.4072
Brugia malayi glutathione reductase 0.0076 0.1362 0.1362
Loa Loa (eye worm) thioredoxin reductase 0.0076 0.1362 0.1362
Mycobacterium ulcerans hydrolase 0.0047 0 0.5
Brugia malayi Matrixin family protein 0.0093 0.2157 0.2157
Mycobacterium leprae PROBABLE HYDROLASE 0.0047 0 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0068 0.1 0.1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0076 0.1362 1
Plasmodium vivax thioredoxin reductase, putative 0.0076 0.1362 0.5
Plasmodium vivax glutathione reductase, putative 0.0076 0.1362 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.4285 0.4285

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.42 ug ml-1 Antileishmanial activity against Leishmania donovani promastigotes ChEMBL. 17134906
IC50 (functional) = 0.42 ug ml-1 Antileishmanial activity against Leishmania donovani promastigotes ChEMBL. 17134906
IC50 (functional) = 2 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 by CLSI method ChEMBL. 21134759
IC50 (functional) = 2.8 ug ml-1 Antiinfective activity against Plasmodium falciparum W2 in red blood cells ChEMBL. 17134906
IC50 (functional) = 2.8 ug ml-1 Antiinfective activity against Plasmodium falciparum W2 in red blood cells ChEMBL. 17134906
IC50 (functional) = 4 ug ml-1 Antiinfective activity against Plasmodium falciparum D6 infected red blood cells ChEMBL. 17134906
IC50 (functional) = 15 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 90113 by CLSI method ChEMBL. 21134759
IC50 (functional) > 20 ug ml-1 Antibacterial activity against Mycobacterium intracellulare ATCC 23068 ChEMBL. 17134906
IC50 (ADMET) > 23.8 ug ml-1 Cytotoxicity against Vero cells ChEMBL. 17134906
MIC (functional) = 2 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 ChEMBL. 17134906
MIC (functional) = 2 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 ChEMBL. 17134906
MIC (functional) = 4 ug ml-1 Antibacterial activity against Aspergillus fumigatus ATCC 90906 ChEMBL. 17134906
MIC (functional) = 15 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 90113 ChEMBL. 17134906
MIC (functional) = 15 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 90113 ChEMBL. 17134906
MIC (functional) > 20 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 90113 by CLSI method ChEMBL. 21134759
MIC (functional) > 20 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 by CLSI method ChEMBL. 21134759

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17134906
Candida albicans ChEMBL23 21134759
Leishmania donovani ChEMBL23 17134906

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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