Detailed information for compound 1363268

Basic information

Technical information
  • TDR Targets ID: 1363268
  • Name: [2-[(3-chlorophenyl)amino]-2-oxoethyl] 4-(2,4 -dichlorophenoxy)butanoate
  • MW: 416.683 | Formula: C18H16Cl3NO4
  • H donors: 1 H acceptors: 2 LogP: 4.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC(=O)Nc1cccc(c1)Cl)CCCOc1ccc(cc1Cl)Cl
  • InChi: 1S/C18H16Cl3NO4/c19-12-3-1-4-14(9-12)22-17(23)11-26-18(24)5-2-8-25-16-7-6-13(20)10-15(16)21/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,22,23)
  • InChiKey: HXSAHKKWGGPJGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(3-chlorophenyl)amino]-2-oxo-ethyl] 4-(2,4-dichlorophenoxy)butanoate
  • 4-(2,4-dichlorophenoxy)butanoic acid [2-[(3-chlorophenyl)amino]-2-oxoethyl] ester
  • 4-(2,4-dichlorophenoxy)butyric acid [2-[(3-chlorophenyl)amino]-2-keto-ethyl] ester
  • MLS000388627
  • SMR000254800
  • T0518-6888

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Trypanosoma brucei methionyl-tRNA synthetase, putative Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium parvum methionyl-tRNA synthetase of possible bacterial origin Get druggable targets OG5_127468 All targets in OG5_127468
Trichomonas vaginalis methionine-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Onchocerca volvulus Get druggable targets OG5_127468 All targets in OG5_127468
Theileria parva methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus multilocularis methionine tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Candida albicans mitochondrial tRNA methionyl-tRNA synthetase similar to S. cerevisiae MSM1 (YGR171C) mitochondrial methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania major methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) tyrosyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma brucei methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium ulcerans methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Giardia lamblia Methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans mitochondrial tRNA methionyl-tRNA synthetase similar to S. cerevisiae MSM1 (YGR171C) mitochondrial methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma mansoni methionine-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium leprae Probable methionyl-tRNA synthase MetS Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Theileria parva methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Neospora caninum Methionine--tRNA ligase (EC 6.1.1.10), related Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium falciparum methionine--tRNA ligase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania braziliensis methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium yoelii methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) Get druggable targets OG5_127468 All targets in OG5_127468
Toxoplasma gondii methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania donovani methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium hominis methionine -- tRNA ligase Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium knowlesi methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma congolense methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Babesia bovis methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium vivax methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma brucei gambiense methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus granulosus methionine tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium berghei methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania mexicana methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], putative Get druggable targets OG5_127468 All targets in OG5_127468
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni pyruvate carboxylase 0.1231 0.352 0.3226
Chlamydia trachomatis biotin carboxylase 0.1118 0.3153 1
Brugia malayi Carboxyl transferase domain containing protein 0.3119 0.9633 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0438 0.0951 0.0541
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1231 0.352 1
Mycobacterium ulcerans pyruvate carboxylase 0.1231 0.352 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0438 0.0951 0.0927
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3232 1 1
Leishmania major carboxylase, putative 0.1231 0.352 0.3226
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0438 0.0951 0.0541
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3232 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0438 0.0951 0.0927
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2339 0.7108 1
Schistosoma mansoni acetyl-CoA carboxylase 0.3232 1 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2232 0.1415
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0438 0.0951 0.0541
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1231 0.352 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0438 0.0951 0.1676
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1231 0.352 0.3226
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3119 0.9633 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1231 0.352 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1231 0.352 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase 0.2001 0.6013 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0438 0.0951 0.0541
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1231 0.352 0.5531
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3232 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0551 0.1318 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1231 0.352 0.2839
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0438 0.0951 0.1676
Trypanosoma brucei acetyl-CoA carboxylase 0.3232 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2339 0.7108 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0551 0.1318 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1231 0.352 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0438 0.0951 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0438 0.0951 0.0927
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0438 0.0951 0.1676
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1231 0.352 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1231 0.352 0.3226
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2232 0.1879
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0438 0.0951 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0438 0.0951 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1231 0.352 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1231 0.352 0.2839
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2232 0.1415
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0438 0.0951 0.0541
Leishmania major acetyl-CoA carboxylase, putative 0.3232 1 1
Trypanosoma brucei unspecified product 0.0809 0.2154 0.1798
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1231 0.352 0.3226
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0438 0.0951 0.1676
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1231 0.352 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1231 0.352 0.5531
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1231 0.352 0.3226
Toxoplasma gondii pyruvate carboxylase 0.1231 0.352 0.3226

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 9.072 uM PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 16.496 uM PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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