Detailed information for compound 929302

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.244 | Formula: C19H15Cl2F2N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1c(C)nc2c(c1=O)cc(cc2)Cl)Nc1cc(ccc1Cl)C(F)(F)C
  • InChi: 1S/C19H15Cl2F2N3O2/c1-10-24-15-6-4-12(20)8-13(15)18(28)26(10)9-17(27)25-16-7-11(19(2,22)23)3-5-14(16)21/h3-8H,9H2,1-2H3,(H,25,27)
  • InChiKey: RVHCAQPZPCJBPB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii enoyl-acyl carrier reductase ENR Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium falciparum enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium knowlesi enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Trichomonas vaginalis hypothetical protein Get druggable targets OG5_130466 All targets in OG5_130466
Neospora caninum enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium vivax enoyl-acyl carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium yoelii enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium berghei enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Chlamydia trachomatis enoyl-acyl-carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) Get druggable targets OG5_130466 All targets in OG5_130466

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 cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0084 0.2385 0.5
Schistosoma mansoni hypothetical protein 0.006 0.106 0.1321
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0084 0.2385 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 1 1
Brugia malayi hypothetical protein 0.0042 0.0056 0.0237
Entamoeba histolytica hypothetical protein 0.0042 0.0056 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0187 0.8028 1
Schistosoma mansoni hypothetical protein 0.0147 0.579 0.7213
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 1 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 1 1
Schistosoma mansoni thyroid hormone receptor 0.0187 0.8028 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 1 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0056 0.007
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 1 1
Entamoeba histolytica hypothetical protein 0.0042 0.0056 0.5
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0084 0.2385 0.2971
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0084 0.2385 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0056 0.0097
Trichomonas vaginalis hypothetical protein 0.0223 1 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0084 0.2385 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0147 0.579 0.7213
Schistosoma mansoni hypothetical protein 0.0042 0.0056 0.007
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0056 0.007
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0045 0.024 1
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0084 0.2385 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0084 0.2385 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.0056 0.5
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0084 0.2385 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0147 0.579 1
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0084 0.2385 0.4119
Entamoeba histolytica hypothetical protein 0.0042 0.0056 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 1 0.5
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0084 0.2385 0.2971
Schistosoma mansoni thyroid hormone receptor 0.0187 0.8028 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.16 uM Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry ChEMBL. 25218910
Inhibition (ADMET) = 25.76 % Cytotoxicity against mouse RAW264.7 cells at 100 uM after 72 hrs by MTT assay ChEMBL. 25218910
Inhibition (binding) = 62.12 % Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate at 10 uM by spectrophotometry ChEMBL. 25218910
MIC (functional) = 3.62 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 28 days by two-fold serial dilution assay in presence of 8 mg/mL piperine efflux pump inhibitor ChEMBL. 25218910
MIC (functional) = 7.26 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 28 days by two-fold serial dilution assay ChEMBL. 25218910
MIC (functional) = 29.05 uM Antimycobacterial activity against isoniazid, rifampicin, ofloxacin and kanamycin-resistant Mycobacterium tuberculosis H37Rv ATCC 27294 clinical isolate after 28 days by two-fold serial dilution assay in presence of 8 mg/mL piperine efflux pump inhibitor ChEMBL. 25218910

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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