Detailed information for compound 1353254

Basic information

Technical information
  • TDR Targets ID: 1353254
  • Name: 5-({2-chloro-6-[(4-chlorophenyl)sulfanyl]benz yl}amino)-3,3-dimethyl-5-oxopentanoic acid
  • MW: 426.357 | Formula: C20H21Cl2NO3S
  • H donors: 2 H acceptors: 3 LogP: 4.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC(CC(=O)O)(C)C)NCc1c(Cl)cccc1Sc1ccc(cc1)Cl
  • InChi: 1S/C20H21Cl2NO3S/c1-20(2,11-19(25)26)10-18(24)23-12-15-16(22)4-3-5-17(15)27-14-8-6-13(21)7-9-14/h3-9H,10-12H2,1-2H3,(H,23,24)(H,25,26)
  • InChiKey: DVALMABQHOUPAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000850247
  • SMR000456265
  • HTS 05259

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0086 0.0331 0.0254
Brugia malayi RNA binding protein 0.0477 0.2674 0.2674
Schistosoma mansoni N-myristoyltransferase 0.17 1 1
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.17 1 1
Trichomonas vaginalis N-myristoyl transferase, putative 0.17 1 1
Loa Loa (eye worm) hypothetical protein 0.0432 0.2403 0.2403
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0996 0.0996
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0477 0.2674 0.2674
Toxoplasma gondii isocitrate dehydrogenase 0.0086 0.0331 1
Toxoplasma gondii hypothetical protein 0.0059 0.017 0.514
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0079 0.0079
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0192 0.0192
Echinococcus granulosus GPCR family 2 0.0432 0.2403 0.2342
Echinococcus multilocularis tar DNA binding protein 0.0477 0.2674 0.2615
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0432 0.2403 0.2342
Loa Loa (eye worm) hypothetical protein 0.1364 0.7988 0.7988
Brugia malayi Latrophilin receptor protein 2 0.0432 0.2403 0.2403
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2003 0.2003
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0086 0.0331 0.0254
Schistosoma mansoni tar DNA-binding protein 0.0477 0.2674 0.2615
Trypanosoma brucei N-myristoyl transferase, putative 0.17 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0432 0.2403 0.2342
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0086 0.0331 0.0331
Loa Loa (eye worm) RNA binding protein 0.0477 0.2674 0.2674
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0086 0.0331 0.0254
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1364 0.7988 0.7988
Toxoplasma gondii isocitrate dehydrogenase 0.0086 0.0331 1
Echinococcus granulosus tar DNA binding protein 0.0477 0.2674 0.2615
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0996 0.0924
Leishmania major N-myristoyl transferase, putative 0.17 1 1
Brugia malayi Isocitrate dehydrogenase 0.0086 0.0331 0.0331
Schistosoma mansoni hypothetical protein 0.0432 0.2403 0.2342
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0996 0.0996
Brugia malayi TAR-binding protein 0.0477 0.2674 0.2674
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0125 0.0125
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.17 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.0832 0.0759
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0079 0.2393
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0852 0.0852
Schistosoma mansoni tar DNA-binding protein 0.0477 0.2674 0.2615
Trypanosoma cruzi N-myristoyl transferase, putative 0.17 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0477 0.2674 0.2674
Trichomonas vaginalis N-myristoyl transferase, putative 0.1117 0.6508 0.648
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.17 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0432 0.2403 0.2403
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.0969 1
Schistosoma mansoni hypothetical protein 0.0432 0.2403 0.2342
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1364 0.7988 0.7988
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.2003 0.2003
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0432 0.2403 0.2342
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.17 1 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0125 0.0125
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0086 0.0331 0.0254
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0079 0.0079
Schistosoma mansoni hypothetical protein 0.0432 0.2403 0.2342
Schistosoma mansoni tar DNA-binding protein 0.0477 0.2674 0.2615
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0125 0.0125
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0996 0.0924
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0086 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0932 0.5403 0.5403
Echinococcus multilocularis isocitrate dehydrogenase 0.0086 0.0331 0.0254
Schistosoma mansoni hypothetical protein 0.0932 0.5403 0.5366
Loa Loa (eye worm) TAR-binding protein 0.0477 0.2674 0.2674
Brugia malayi isocitrate dehydrogenase 0.0086 0.0331 0.0331
Trypanosoma cruzi N-myristoyl transferase, putative 0.17 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0086 0.0331 0.0331
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0432 0.2403 0.2342
Schistosoma mansoni alpha-glucosidase 0.0169 0.0832 0.0759
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0125 0.0125
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0079 0.0079
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0996 0.0924
Brugia malayi Calcitonin receptor-like protein seb-1 0.1364 0.7988 0.7988
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.17 1 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.0969 0.5
Giardia lamblia CDC72 0.17 1 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0079 0.0079
Brugia malayi N-terminal motif family protein 0.0198 0.1003 0.1003
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0198 0.1003 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0079 0.0079
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0086 0.0331 0.0331
Schistosoma mansoni hypothetical protein 0.0432 0.2403 0.2342
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0086 0.0331 0.0254
Brugia malayi latrophilin 2 splice variant baaae 0.0932 0.5403 0.5403
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.2003 0.2003
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0086 0.0331 0.0331
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0086 0.0331 0.0331
Loa Loa (eye worm) N-myristoyltransferase 2 0.17 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0852 0.0852
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0086 0.0331 0.0254
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0086 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0198 0.1003 0.1003
Schistosoma mansoni tar DNA-binding protein 0.0477 0.2674 0.2615
Trypanosoma brucei N-myristoyltransferase 0.17 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0086 0.0331 0.0331
Loa Loa (eye worm) latrophilin receptor protein 2 0.0432 0.2403 0.2403
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.0852 0.0852
Trypanosoma brucei glucosidase, putative 0.0044 0.0079 0.0079
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2003 0.2003
Schistosoma mansoni tar DNA-binding protein 0.0477 0.2674 0.2615
Echinococcus multilocularis GPCR, family 2 0.0432 0.2403 0.2342

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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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