Detailed information for compound 282424

Basic information

Technical information
  • TDR Targets ID: 282424
  • Name: O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl -N-(4-bromophenyl)carbamothioate
  • MW: 509.372 | Formula: C24H17BrN2O4S
  • H donors: 0 H acceptors: 3 LogP: 5.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)N(C(=O)c1ccccc1)C(=S)OCCN1C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C24H17BrN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2
  • InChiKey: SDCYYYJRPPHIEQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate
  • N-benzoyl-N-(4-bromophenyl)carbamothioic acid O-[2-(1,3-dioxo-2-isoindolinyl)ethyl] ester
  • O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)-N-(phenylcarbonyl)carbamothioate
  • N-benzoyl-N-(4-bromophenyl)thiocarbamic acid O-(2-phthalimidoethyl) ester
  • O-[2-(1,3-dioxoisoindol-2-yl)ethyl] [benzoyl-(4-bromophenyl)amino]methanethioate
  • O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] [benzoyl-(4-bromophenyl)amino]methanethioate
  • [(4-bromophenyl)-(oxo-phenylmethyl)amino]methanethioic acid O-[2-(1,3-dioxo-2-isoindolinyl)ethyl] ester
  • [benzoyl-(4-bromophenyl)amino]methanethioic acid O-[2-(1,3-diketoisoindolin-2-yl)ethyl] ester
  • O-[2-(1,3-dioxoisoindol-2-yl)ethyl] [(4-bromophenyl)-phenylcarbonyl-amino]methanethioate
  • AIDS-165933
  • AIDS165933
  • O-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]benzoyl(4-bromophenyl)thiocarbamate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
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
Leishmania major trypanothione reductase 0.0161 0.984 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0056 0.2 0.2032
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0056 0.2 0.2032
Toxoplasma gondii thioredoxin reductase 0.0161 0.984 1
Trypanosoma brucei trypanothione reductase 0.0161 0.984 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0056 0.2 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0056 0.2 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0161 0.984 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0163 1 1
Plasmodium vivax glutathione reductase, putative 0.0161 0.984 1
Treponema pallidum NADH oxidase 0.0056 0.2 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0056 0.2 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0056 0.2 0.2032
Brugia malayi Thioredoxin reductase 0.0161 0.984 1
Trypanosoma brucei RNA helicase, putative 0.01 0.53 0.5387
Loa Loa (eye worm) glutathione reductase 0.0161 0.984 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0056 0.2 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0056 0.2 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0056 0.2 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0056 0.2 0.5
Schistosoma mansoni hypothetical protein 0.01 0.53 0.4125
Brugia malayi glutathione reductase 0.0161 0.984 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0056 0.2 0.1234
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0056 0.2 0.2032
Loa Loa (eye worm) thioredoxin reductase 0.0161 0.984 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0056 0.2 0.5
Plasmodium falciparum thioredoxin reductase 0.0161 0.984 1
Plasmodium falciparum glutathione reductase 0.0161 0.984 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0161 0.984 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0056 0.2 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0161 0.984 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0056 0.2 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 200 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50% was determined by MTT method ChEMBL. 12593657
EC50 (functional) = 0.035 uM Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method ChEMBL. 12593657
EC50 (functional) = 0.035 uM Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method ChEMBL. 12593657
SI (functional) > 5714 Selectivity index which is the ratio of CC50 and EC50 was determibned ChEMBL. 12593657

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.

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