Detailed information for compound 1050931

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.578 | Formula: C24H15F3N2O2S3
  • H donors: 1 H acceptors: 3 LogP: 7.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=S(=O)(c1ccc(cc1)c1ccc(cc1)C(F)(F)F)Nc1sccc1c1nc2c(s1)cccc2
  • InChi: 1S/C24H15F3N2O2S3/c25-24(26,27)17-9-5-15(6-10-17)16-7-11-18(12-8-16)34(30,31)29-23-19(13-14-32-23)22-28-20-3-1-2-4-21(20)33-22/h1-14,29H
  • InChiKey: QDXZELQVIKYYEQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor 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
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2639 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0514 0.543
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0574 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0946 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.2639 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.2639 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0574 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2639 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.2639 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0946 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2639 1
Onchocerca volvulus 0.0024 0.0946 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0946 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0946 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0574 0.6065
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0946 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0946 1
Schistosoma mansoni hypothetical protein 0.0169 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.2639 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.2639 1
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.2639 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.2639 0.2639
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.2639 0.2639
Echinococcus multilocularis geminin 0.0169 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0946 0.1803
Brugia malayi MAP kinase sur-1 0.0051 0.2639 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0946 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.2639 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0514 0.543
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0946 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0946 0.1803
Schistosoma mansoni hypothetical protein 0.0169 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.2639 0.2639
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0946 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.2639 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0514 0.543
Loa Loa (eye worm) hypothetical protein 0.0024 0.0946 0.1803
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2639 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0514 0.543
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.2639 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0946 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.2639 0.2639
Trypanosoma brucei protein kinase, putative 0.0051 0.2639 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0574 0.6065
Treponema pallidum bacterioferrin (TpF1) 0.0008 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0946 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0946 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0946 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0574 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0946 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.2639 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.2639 0.2639
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0946 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 uM Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay ChEMBL. 19359184

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

No literature references available for this target.

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