Detailed information for compound 1758506

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.711 | Formula: C15H11ClN2O5
  • H donors: 2 H acceptors: 3 LogP: 3.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)O)Oc1ccc(o1)C(=O)Nc1noc(c1)C
  • InChi: 1S/C15H11ClN2O5/c1-8-6-13(18-23-8)17-15(20)12-4-5-14(22-12)21-11-3-2-9(16)7-10(11)19/h2-7,19H,1H3,(H,17,18,20)
  • InChiKey: RGPLABHTYVGWKB-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
Toxoplasma gondii enoyl-acyl carrier reductase ENR Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 berghei enoyl-acyl carrier 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
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
Chlamydia trachomatis enoyl-acyl-carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
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
Trichomonas vaginalis hypothetical protein 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
Neospora caninum enoyl-acyl carrier reductase, putative 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
Echinococcus granulosus biogenic amine 5HT receptor 0.0149 0 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0.3131 0.5
Trichomonas vaginalis hypothetical protein 0.0223 0.3131 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0.3131 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0.3131 0.5
Echinococcus multilocularis serotonin receptor 0.0149 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 0.3131 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0.3131 0.5
Echinococcus multilocularis serotonin receptor 0.0149 0 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0.3131 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0.3131 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0.3131 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment G ChEMBL. No reference
IC50 (binding) = 58 nM Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP ChEMBL. 23453069
IC50 (functional) = 7.32 uM AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment F ChEMBL. No reference
INH (ADMET) > 10 uM Cytotoxicity against HFF assessed as inhibition of [3H]-thymidine incorporation after 24 hrs by WST-1 assay ChEMBL. 23453069
Inhibition (binding) Compound was evaluated for the inhibition of human FECH at 10uM MMV_PBOX. No reference
Inhibition (functional) = 70 % AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment C ChEMBL. No reference
Inhibition (functional) ~ 85 % AntiToxoplasma gondii activity data Inhibition of plaque forming efficiency (%) Experiment A ChEMBL. No reference
Inhibition (binding) = 90 % Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP at 1 uM ChEMBL. 23453069
Inhibition (functional) = 21.96 uM AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment E ChEMBL. No reference
Inhibition (functional) = 64.82 uM AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment D ChEMBL. No reference
MIC50 (functional) = 10 uM Antiparasitic activity against Toxoplasma gondii type 1 RH expressing YFP infected in HFF assessed as inhibition of [3H]-uracil incorporation after 72 hrs by liquid scintillation counting ChEMBL. 23453069

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Toxoplasma gondii ChEMBL23

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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