Detailed information for compound 284191

Basic information

Technical information
  • TDR Targets ID: 284191
  • Name: O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlo robenzoyl)-N-(4-chlorophenyl)carbamothioate
  • MW: 499.366 | Formula: C24H16Cl2N2O4S
  • H donors: 0 H acceptors: 3 LogP: 5.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)N(C(=O)c1ccc(cc1)Cl)C(=S)OCCN1C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C24H16Cl2N2O4S/c25-16-7-5-15(6-8-16)21(29)28(18-11-9-17(26)10-12-18)24(33)32-14-13-27-22(30)19-3-1-2-4-20(19)23(27)31/h1-12H,13-14H2
  • InChiKey: SMAKCUTWFCKLNL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] N-(4-chlorobenzoyl)-N-(4-chlorophenyl)carbamothioate
  • N-(4-chlorophenyl)-N-[(4-chlorophenyl)-oxomethyl]carbamothioic acid O-[2-(1,3-dioxo-2-isoindolinyl)ethyl] ester
  • O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(4-chlorophenyl)carbonyl-carbamothioate
  • N-(4-chlorobenzoyl)-N-(4-chlorophenyl)thiocarbamic acid O-(2-phthalimidoethyl) ester
  • O-[2-(1,3-dioxoisoindol-2-yl)ethyl] [(4-chlorobenzoyl)-(4-chlorophenyl)amino]methanethioate
  • O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] [(4-chlorobenzoyl)-(4-chlorophenyl)amino]methanethioate
  • [(4-chlorophenyl)-[(4-chlorophenyl)-oxomethyl]amino]methanethioic acid O-[2-(1,3-dioxo-2-isoindolinyl)ethyl] ester
  • [(4-chlorobenzoyl)-(4-chlorophenyl)amino]methanethioic acid O-[2-(1,3-diketoisoindolin-2-yl)ethyl] ester
  • O-[2-(1,3-dioxoisoindol-2-yl)ethyl] [(4-chlorophenyl)-(4-chlorophenyl)carbonyl-amino]methanethioate
  • AIDS-165928
  • AIDS165928
  • O-[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]4-chlorobenzoyl(4-chlorophenyl)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
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
Schistosoma mansoni hypothetical protein 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
Echinococcus granulosus leucine aminopeptidase protein 0.0109 0.3323 0.6097
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0109 0.3323 1
Brugia malayi RNase H family protein 0.0027 0.0184 0.03
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.027 0.0814
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.4462 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.027 0.0814
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0184 0.6141 1
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0109 0.3323 1
Leishmania major ribonuclease H1, putative 0.0027 0.0184 0.0555
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 1 1
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0109 0.3323 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.0184 0.0555
Brugia malayi N-terminal motif family protein 0.0184 0.6141 1
Echinococcus multilocularis geminin 0.0165 0.545 1
Echinococcus granulosus ribonuclease H1 0.0027 0.0184 0.0338
Brugia malayi Muscleblind-like protein 0.0146 0.4707 0.7665
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0109 0.3323 1
Chlamydia trachomatis cytosol aminopeptidase 0.0109 0.3323 0.5
Brugia malayi RNase H family protein 0.0027 0.0184 0.03
Trypanosoma brucei ribonuclease H1 0.0027 0.0184 0.0555
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0285 1 1
Schistosoma mansoni hypothetical protein 0.0165 0.545 1
Toxoplasma gondii leucyl aminopeptidase LAP 0.0109 0.3323 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.4462 1
Trypanosoma brucei RNA helicase, putative 0.01 0.2966 0.8926
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 1 1
Plasmodium falciparum M17 leucyl aminopeptidase 0.0109 0.3323 0.5
Echinococcus multilocularis muscleblind protein 1 0.0146 0.4707 0.8636
Schistosoma mansoni phosphoglucomutase 0.0027 0.0184 0.0338
Brugia malayi RNase H family protein 0.0027 0.0184 0.03
Loa Loa (eye worm) hypothetical protein 0.0146 0.4707 0.7665
Echinococcus granulosus muscleblind protein 0.0146 0.4707 0.8636
Schistosoma mansoni hypothetical protein 0.0165 0.545 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.027 0.0814
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0109 0.3323 1
Echinococcus multilocularis ribonuclease H1 0.0027 0.0184 0.0338
Trypanosoma brucei unspecified product 0.0029 0.027 0.0814
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.027 0.0814
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 1 1
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.0184 0.0555
Echinococcus granulosus geminin 0.0165 0.545 1
Schistosoma mansoni phosphoglucomutase 0.0027 0.0184 0.0338
Echinococcus multilocularis leucine aminopeptidase protein 0.0109 0.3323 0.6097
Schistosoma mansoni hypothetical protein 0.01 0.2966 0.5442
Schistosoma mansoni phosphoglucomutase 0.0027 0.0184 0.0338
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 1 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.6141 1
Treponema pallidum fructose-bisphosphate aldolase 0.0285 1 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4707 0.7665
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 1 1
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0109 0.3323 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.4462 1
Echinococcus multilocularis muscleblind protein 0.0146 0.4707 0.8636
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50% was determined by MTT method ChEMBL. 12593657
EC50 (functional) = 0.02 uM Concentration required to reduce the amount of p24 by 90% in HIV-1 infected C8166 cultures ChEMBL. 12593657
EC50 (functional) = 0.025 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) = 0.025 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) = 11.6 uM Anti HIV-1 activity of selected N-acylthiocarbamates against Y181C resistant mutant ChEMBL. 12593657
SI (functional) > 4000 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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