Detailed information for compound 514598

Basic information

Technical information
  • TDR Targets ID: 514598
  • Name: 2-(2,4-dichlorophenoxy)-5-phenethylphenol
  • MW: 359.246 | Formula: C20H16Cl2O2
  • H donors: 1 H acceptors: 1 LogP: 6.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1O)CCc1ccccc1
  • InChi: 1S/C20H16Cl2O2/c21-16-9-11-19(17(22)13-16)24-20-10-8-15(12-18(20)23)7-6-14-4-2-1-3-5-14/h1-5,8-13,23H,6-7H2
  • InChiKey: SOSAEWQXZFTNAQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(2,4-dichlorophenoxy)-5-phenethyl-phenol
  • 2-(2,4-dichlorophenoxy)-5-(2-phenylethyl)phenol
  • JPJ

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum enoyl-acyl carrier reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Neospora caninum enoyl-acyl carrier reductase, putative 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 berghei enoyl-acyl carrier reductase 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
Plasmodium knowlesi enoyl-acyl carrier reductase, putative 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
Plasmodium yoelii enoyl-acyl carrier 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
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 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

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
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0219066 0.403467 0.5
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0105241 0.109466 0.118545
Trichomonas vaginalis hypothetical protein 0.0219066 0.403467 1
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0105241 0.109466 0.302214
Brugia malayi sodium-independent organic anion transporter family protein 0.0105241 0.109466 0.109466
Echinococcus granulosus proliferating cell nuclear antigen 0.00900683 0.0702764 0.194019
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0219066 0.403467 0.5
Loa Loa (eye worm) hypothetical protein 0.041681 0.914226 0.990053
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0203094 0.362213 0.690486
Trypanosoma brucei proliferative cell nuclear antigen (PCNA), putative 0.00900683 0.0702764 0.5
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0105241 0.109466 0.208675
Loa Loa (eye worm) hypothetical protein 0.0105241 0.109466 0.118545
Brugia malayi sodium-independent organic anion transporter family protein 0.0105241 0.109466 0.109466
Plasmodium falciparum enoyl-acyl carrier reductase 0.0219066 0.403467 1
Leishmania major proliferative cell nuclear antigen (PCNA), putative 0.00900683 0.0702764 0.5
Schistosoma mansoni organic anion transporter 0.0105241 0.109466 0.208675
Brugia malayi Nuclear hormone receptor-like 1 0.0420365 0.923411 0.923411
Trypanosoma cruzi proliferative cell nuclear antigen (PCNA), putative 0.00900683 0.0702764 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0265954 0.524577 1
Entamoeba histolytica proliferating cell nuclear antigen, putative 0.00900683 0.0702764 0.5
Onchocerca volvulus 0.0105241 0.109466 1
Loa Loa (eye worm) proliferating cell nuclear antigen 0.00900683 0.0702764 0.0761053
Trypanosoma cruzi proliferative cell nuclear antigen (PCNA), putative 0.00900683 0.0702764 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0420365 0.923411 1
Onchocerca volvulus 0.0105241 0.109466 1
Echinococcus multilocularis proliferating cell nuclear antigen 0.00900683 0.0702764 0.133968
Schistosoma mansoni thyroid hormone receptor 0.0265954 0.524577 1
Brugia malayi Nuclear hormone receptor-like 1 0.0420365 0.923411 0.923411
Schistosoma mansoni hypothetical protein 0.0203094 0.362213 0.690486
Brugia malayi Nuclear hormone receptor-like 1 0.0450018 1 1
Schistosoma mansoni thyroid hormone receptor 0.0265954 0.524577 1
Giardia lamblia PcnA 0.00900683 0.0702764 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0219066 0.403467 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0219066 0.403467 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0203094 0.362213 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0219066 0.403467 1
Brugia malayi proliferating cell nuclear antigen (PCNA) 0.00900683 0.0702764 0.0702764
Schistosoma mansoni proliferating cell nuclear antigen 0.00900683 0.0702764 0.133968
Schistosoma mansoni proliferating cell nuclear antigen 0.00900683 0.0702764 0.133968
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0219066 0.403467 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0219066 0.403467 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.6 uM Antimalarial activity against Plasmodium falciparum 3D7 [3H]hypoxanthine uptake method ChEMBL. 17567585
EC50 (functional) = 5.6 uM Antimalarial activity against Plasmodium falciparum 3D7 [3H]hypoxanthine uptake method ChEMBL. 17567585
EC50 (functional) = 11 uM Antimalarial activity against Plasmodium falciparum Dd2 by [3H]hypoxanthine uptake method ChEMBL. 17567585
EC50 (functional) = 11 uM Antimalarial activity against Plasmodium falciparum Dd2 by [3H]hypoxanthine uptake method ChEMBL. 17567585
IC50 (binding) = 76 nM Inhibition of Plasmodium falciparum ENR ChEMBL. 17567585
IC50 (binding) = 76 nM Inhibition of Plasmodium falciparum ENR ChEMBL. 17567585
IC50 (binding) = 76 nM Inhibition of Plasmodium falciparum enoyl-acyl carrier protein reductase ChEMBL. 19217192
IC50 (functional) = 0.021 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 days ChEMBL. 20727773
MIC (functional) = 52 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 days ChEMBL. 20727773

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mycobacterium tuberculosis 20727773
Plasmodium falciparum ChEMBL23 17567585

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

2 literature references were collected for this gene.

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