Detailed information for compound 1363852

Basic information

Technical information
  • TDR Targets ID: 1363852
  • Name: [2-[(3,5-dichlorophenyl)amino]-2-oxoethyl] 4- (1,3-dioxoisoindol-2-yl)butanoate
  • MW: 435.257 | Formula: C20H16Cl2N2O5
  • H donors: 1 H acceptors: 4 LogP: 3.24 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(Cl)cc(c1)Cl)COC(=O)CCCN1C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C20H16Cl2N2O5/c21-12-8-13(22)10-14(9-12)23-17(25)11-29-18(26)6-3-7-24-19(27)15-4-1-2-5-16(15)20(24)28/h1-2,4-5,8-10H,3,6-7,11H2,(H,23,25)
  • InChiKey: RYYRMSBXOHNUIN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(3,5-dichlorophenyl)amino]-2-oxo-ethyl] 4-(1,3-dioxoisoindolin-2-yl)butanoate
  • 4-(1,3-dioxo-2-isoindolinyl)butanoic acid [2-[(3,5-dichlorophenyl)amino]-2-oxoethyl] ester
  • 4-(1,3-diketoisoindolin-2-yl)butyric acid [2-[(3,5-dichlorophenyl)amino]-2-keto-ethyl] ester
  • [2-[(3,5-dichlorophenyl)amino]-2-oxo-ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
  • MLS000392800
  • SMR000261786
  • T0512-1511

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
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 Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0071 0.2839 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0316 0.0316
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0316 0.0565
Schistosoma mansoni intermediate filament proteins 0.0033 0.0448 0.0448
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0071 0.2839 0.2839
Echinococcus granulosus intermediate filament protein 0.0033 0.0448 0.0448
Schistosoma mansoni acetyl-CoA carboxylase 0.0187 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0071 0.2839 1
Brugia malayi intermediate filament protein 0.0033 0.0448 0.0142
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0316 0.0316
Echinococcus granulosus lamin dm0 0.0033 0.0448 0.0448
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0071 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0071 0.2839 0.5074
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0071 0.2839 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0071 0.2839 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0071 0.2839 1
Onchocerca volvulus 0.0033 0.0448 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0032 0.0405 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0448 0.0142
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0032 0.0405 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0071 0.2839 1
Brugia malayi Carboxyl transferase domain containing protein 0.018 0.9595 1
Echinococcus multilocularis musashi 0.0033 0.0448 0.0448
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0071 0.2839 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0411 0.0102
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0187 1 1
Leishmania major carboxylase, putative 0.0071 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0071 0.2839 0.5074
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0071 0.2839 0.2839
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0071 0.2839 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0071 0.2839 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.018 0.9595 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0187 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0071 0.2839 0.2839
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0187 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.0187 1 1
Chlamydia trachomatis biotin carboxylase 0.0065 0.2433 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0187 1 1
Toxoplasma gondii pyruvate carboxylase 0.0071 0.2839 0.2839
Leishmania major hypothetical protein, conserved 0.003 0.0316 0.0316
Schistosoma mansoni lamin 0.0033 0.0448 0.0448
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0448 0.0142
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0316 0.0565
Schistosoma mansoni pyruvate carboxylase 0.0071 0.2839 0.2839
Trypanosoma brucei unspecified product 0.0047 0.1329 0.1329
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0135 0.6803 1
Echinococcus multilocularis lamin dm0 0.0033 0.0448 0.0448
Schistosoma mansoni lamin 0.0033 0.0448 0.0448
Trypanosoma cruzi acetyl-CoA carboxylase 0.0116 0.5594 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0448 0.0142
Mycobacterium ulcerans pyruvate carboxylase 0.0071 0.2839 1
Echinococcus granulosus lamin 0.0033 0.0448 0.0448
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0071 0.2839 0.2839
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0135 0.6803 1
Echinococcus multilocularis lamin 0.0033 0.0448 0.0448
Onchocerca volvulus 0.0033 0.0448 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0448 0.0142

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) = 25.1189 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) = 35.4813 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) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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