Detailed information for compound 336181

Basic information

Technical information
  • TDR Targets ID: 336181
  • Name: 5-chloro-3-[(2,6-dichlorophenyl)methyl]-1H-be nzimidazol-2-one
  • MW: 327.593 | Formula: C14H9Cl3N2O
  • H donors: 1 H acceptors: 2 LogP: 4.9 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)n(Cc1c(Cl)cccc1Cl)c(n2)O
  • InChi: 1S/C14H9Cl3N2O/c15-8-4-5-12-13(6-8)19(14(20)18-12)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2,(H,18,20)
  • InChiKey: VDFKYIMTLCMJNH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-chloro-3-(2,6-dichlorobenzyl)-1H-benzimidazol-2-one
  • 2H-Benzimidazol-2-one, 6-chloro-1-[(2,6-dichlorophenyl)methyl]-1,3-dihydro-
  • AIDS-231388
  • AIDS231388

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
Plasmodium yoelii integrase-related 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
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
Trypanosoma brucei telomerase reverse transcriptase 0.3187 0.2649 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.3187 0.2649 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.3187 0.2649 0.5
Echinococcus multilocularis protection of telomeres protein 1 0.0656 0.0456 0.5
Leishmania major telomerase reverse transcriptase, putative 0.3187 0.2649 0.5
Loa Loa (eye worm) hypothetical protein 0.0129 0 0.5
Giardia lamblia Telomerase catalytic subunit 0.3187 0.2649 0.5
Echinococcus granulosus protection of telomeres protein 1 0.0656 0.0456 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.3187 0.2649 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.3187 0.2649 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.3187 0.2649 0.5
Loa Loa (eye worm) hypothetical protein 0.0129 0 0.5
Brugia malayi Telomerase reverse transcriptase 0.848 0.7237 1
Schistosoma mansoni hypothetical protein 0.0129 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 315 uM Cytotoxic concentration of the compound required to reduce MT-4 cell viability ChEMBL. 15857150
CC50 (functional) = 315 uM Cytotoxic concentration of the compound required to reduce MT-4 cell viability ChEMBL. 15857150
EC50 (functional) = 3.79 uM Concentration of the compound required to reduce HIV-1-induced cytopathic effect in MT-4 cells ChEMBL. 15857150
EC50 (functional) = 3.79 uM Concentration of the compound required to reduce HIV-1-induced cytopathic effect in MT-4 cells ChEMBL. 15857150
IC50 (binding) = 7.5 uM Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase ChEMBL. 15857150
IC50 (binding) = 7.5 uM Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase ChEMBL. 15857150
Ratio (functional) = 83 Ratio of CC50 to that of EC50 ChEMBL. 15857150

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15857150

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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