Detailed information for compound 1562918
Basic information
Technical information
- TDR Targets ID: 1562918
- Name: 1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbe nzimidazole
- MW: 305.202 | Formula: C16H14Cl2N2
-
H donors: 0
H acceptors: 1
LogP: 5.02
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cc2ncn(c2cc1C)Cc1ccc(c(c1)Cl)Cl
- InChi: 1S/C16H14Cl2N2/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8H2,1-2H3
- InChiKey: PCJBTWVYIQBUCM-UHFFFAOYSA-N
Network
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Synonyms
- 1-[(3,4-dichlorophenyl)methyl]-5,6-dimethyl-benzimidazole
- 1-(3,4-dichlorobenzyl)-5,6-dimethyl-benzimidazole
- STK213139
- ZINC04747684
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4) | Enoyl-[acyl-carrier-protein] reductase [NADH] | Starlite/ChEMBL | References |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.0447 | 0.5 | 0.5 |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0447 | 0.5 | 0.5 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.0447 | 0.5 | 0.5 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0447 | 0.5 | 0.5 |
| Trichomonas vaginalis | hypothetical protein | 0.0447 | 0.5 | 0.5 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.0447 | 0.5 | 0.5 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0447 | 0.5 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0447 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 1000 nM | Inhibition of Toxoplasma gondii enoyl-ACP reductase-NADH complex | ChEMBL. | 24398298 |
| Inhibition (binding) | Inhibition of Francisella tularensis subsp. tularensis SCHU4 N-terminal His-tagged FabI-NADH complex expressed in Escherichia coli BL21(DE3) using crotonyl-CoA as substrate in presence of 200 uM NAD+ | ChEMBL. | 22642319 | |
| Inhibition (binding) | Uncompetitive inhibition of Francisella tularensis subsp. tularensis SCHU4 N-terminal His-tagged FabI expressed in Escherichia coli BL21(DE3) using NADH as substrate by Dixon plot analysis in presence of 500 uM crotonyl-CoA | ChEMBL. | 22642319 | |
| Ki (binding) | = 0.36 uM | Competitive inhibition of Francisella tularensis subsp. tularensis SCHU4 N-terminal His-tagged FabI expressed in Escherichia coli BL21(DE3) using crotonyl-CoA as substrate by Dixon plot analysis in presence of 200 uM NADH | ChEMBL. | 22642319 |
| MIC (functional) | = 6.25 ug ml-1 | Antibacterial activity against Escherichia coli BW251113 harboring TolC deletion mutation after overnight incubation | ChEMBL. | 22098466 |
| MIC (functional) | > 200 ug ml-1 | Antibacterial activity against Escherichia coli BW251113 after overnight incubation | ChEMBL. | 22098466 |
| MIC (functional) | > 200 ug ml-1 | Antimicrobial activity against wild-type Escherichia coli BW25113 measured after overnight incubation by microdilution method | ChEMBL. | 25677657 |
| MIC50 (functional) | = 2.5 uM | Antiparasitic activity against tachyzoite stage of Toxoplasma gondii RH infected in HFF assessed as inhibition of parasite growth after 72 hrs by yellow fluorescence reporter gene assay | ChEMBL. | 24398298 |
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.
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
- ChEMBL: CHEMBL1945507
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.