Detailed information for compound 1364240

Basic information

Technical information
  • TDR Targets ID: 1364240
  • Name: [2-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl )amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl )acetate
  • MW: 526.987 | Formula: C23H27ClN2O8S
  • H donors: 1 H acceptors: 4 LogP: 2.79 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(CC(=O)OCC(=O)Nc2cc(ccc2Cl)S(=O)(=O)N2CCCC2)cc(c1OC)OC
  • InChi: 1S/C23H27ClN2O8S/c1-31-19-10-15(11-20(32-2)23(19)33-3)12-22(28)34-14-21(27)25-18-13-16(6-7-17(18)24)35(29,30)26-8-4-5-9-26/h6-7,10-11,13H,4-5,8-9,12,14H2,1-3H3,(H,25,27)
  • InChiKey: VTVKRAOVSDSBDG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2-chloro-5-pyrrolidin-1-ylsulfonyl-phenyl)amino]-2-oxo-ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
  • 2-(3,4,5-trimethoxyphenyl)acetic acid [2-[(2-chloro-5-1-pyrrolidinylsulfonylphenyl)amino]-2-oxoethyl] ester
  • 2-(3,4,5-trimethoxyphenyl)acetic acid [2-[(2-chloro-5-pyrrolidin-1-ylsulfonyl-phenyl)amino]-2-keto-ethyl] ester
  • [2-[(2-chloro-5-pyrrolidin-1-ylsulfonyl-phenyl)amino]-2-oxo-ethyl] 2-(3,4,5-trimethoxyphenyl)ethanoate
  • SMR000151453
  • T0512-7422
  • MLS000536494

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.35 0.3645
Echinococcus multilocularis geminin 0.0172 0.5553 0.5487
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1558 0.1433
Toxoplasma gondii pyruvate carboxylase 0.0108 0.2944 0.2839
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0647 0.0674
Trypanosoma cruzi histone deacetylase 1, putative 0.0061 0.1082 0.1696
Plasmodium vivax histone deacetylase 1, putative 0.0061 0.1082 0.124
Schistosoma mansoni acetyl-CoA carboxylase 0.0283 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0205 0.685 1
Toxoplasma gondii histone deacetylase HDAC2 0.0061 0.1082 0.0949
Brugia malayi hypothetical protein 0.0037 0.0104 0.0108
Brugia malayi Histone deacetylase 1 0.0061 0.1082 0.1126
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0478 0.0337
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0061 0.1082 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0108 0.2944 1
Trichomonas vaginalis histone deacetylase, putative 0.0061 0.1082 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0108 0.2944 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0108 0.2944 0.2944
Echinococcus granulosus histone deacetylase 3 0.0061 0.1082 0.0949
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0108 0.2944 0.2839
Brugia malayi MH2 domain containing protein 0.0121 0.35 0.3645
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0283 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0108 0.2944 0.2839
Schistosoma mansoni hypothetical protein 0.0172 0.5553 0.5553
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1558 0.1558
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1558 0.5047
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0108 0.2944 1
Entamoeba histolytica histone deacetylase, putative 0.0061 0.1082 1
Loa Loa (eye worm) histone deacetylase 3 0.0061 0.1082 0.1126
Toxoplasma gondii histone deacetylase HDAC3 0.0061 0.1082 0.0949
Loa Loa (eye worm) histone deacetylase 1 0.0061 0.1082 0.1126
Trichomonas vaginalis histone deacetylase, putative 0.0061 0.1082 0.5
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0041 0.0265 0.0276
Schistosoma mansoni hypothetical protein 0.0172 0.5553 0.5553
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1558 0.1433
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0041 0.0265 0.0276
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0478 0.0337
Schistosoma mansoni histone deacetylase 0.0061 0.1082 0.1082
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0108 0.2944 0.5074
Plasmodium falciparum histone deacetylase 1 0.0061 0.1082 0.124
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0478 0.0478
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.35 0.3645
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0108 0.2944 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0175 0.5658 1
Brugia malayi hypothetical protein 0.0037 0.0104 0.0108
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0108 0.2944 0.2944
Leishmania major histone deacetylase, putative 0.0061 0.1082 0.0949
Brugia malayi Carboxyl transferase domain containing protein 0.0273 0.9601 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0108 0.2944 1
Trichomonas vaginalis histone deacetylase, putative 0.0061 0.1082 0.5
Schistosoma mansoni pyruvate carboxylase 0.0108 0.2944 0.2944
Echinococcus multilocularis histone deacetylase 1 0.0061 0.1082 0.0949
Loa Loa (eye worm) hypothetical protein 0.0061 0.1082 0.1126
Schistosoma mansoni histone deacetylase 0.0061 0.1082 0.1082
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0478 0.0337
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1558 0.1433
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0647 0.0674
Echinococcus granulosus geminin 0.0172 0.5553 0.5487
Trichomonas vaginalis histone deacetylase, putative 0.0061 0.1082 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0283 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0108 0.2944 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0478 0.0337
Echinococcus granulosus histone deacetylase 1 0.0061 0.1082 0.0949
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1558 0.5047
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1558 0.5047
Trichomonas vaginalis histone deacetylase, putative 0.0061 0.1082 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0108 0.2944 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0061 0.1082 0.1696
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0108 0.2944 0.2839
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0647 0.0674
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0041 0.0265 0.012
Leishmania major acetyl-CoA carboxylase, putative 0.0283 1 1
Trypanosoma brucei histone deacetylase 1 0.0061 0.1082 0.0949
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0108 0.2944 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0265 0.0276
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0108 0.2944 0.5074
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0038 0.0147 0.0147
Chlamydia trachomatis biotin carboxylase 0.0098 0.2544 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0478 0.0498
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0061 0.1082 0.5
Trypanosoma brucei unspecified product 0.0071 0.1456 0.1329
Leishmania major carboxylase, putative 0.0108 0.2944 0.2839
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0478 0.0498
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0273 0.9601 1
Trichomonas vaginalis histone deacetylase, putative 0.0061 0.1082 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0061 0.1082 0.1126
Echinococcus multilocularis histone deacetylase 3 0.0061 0.1082 0.0949
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1558 0.1558
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0061 0.1082 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0108 0.2944 0.2839
Schistosoma mansoni hypothetical protein 0.0041 0.0265 0.0265
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0041 0.0265 0.0276
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1558 0.5047
Brugia malayi histone deacetylase 3 (HD3) 0.0061 0.1082 0.1126
Giardia lamblia Histone deacetylase 0.0061 0.1082 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0478 0.0478
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0041 0.0265 0.012
Leishmania major histone deacetylase, putative 0.0061 0.1082 0.0949
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0647 0.0674
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0108 0.2944 0.2839
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0478 0.0478
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0205 0.685 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1558 0.1433
Trypanosoma brucei acetyl-CoA carboxylase 0.0283 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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