Detailed information for compound 895763

Basic information

Technical information
  • TDR Targets ID: 895763
  • Name: 3-[[2-[(4-chlorophenyl)sulfonylamino]-1-pheny lethyl]amino]benzoic acid
  • MW: 430.905 | Formula: C21H19ClN2O4S
  • H donors: 3 H acceptors: 4 LogP: 4.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)S(=O)(=O)NCC(c1ccccc1)Nc1cccc(c1)C(=O)O
  • InChi: 1S/C21H19ClN2O4S/c22-17-9-11-19(12-10-17)29(27,28)23-14-20(15-5-2-1-3-6-15)24-18-8-4-7-16(13-18)21(25)26/h1-13,20,23-24H,14H2,(H,25,26)
  • InChiKey: KEWCXUVGESEIRB-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[[2-[(4-chlorophenyl)sulfonylamino]-1-phenyl-ethyl]amino]benzoic acid
  • SMR000300526
  • 3-[(2-{[(4-chlorophenyl)sulfonyl]amino}-1-phenylethyl)amino]benzoic acid
  • MLS000862486

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 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 closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase 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
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
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose 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 hypothetical protein 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
Onchocerca volvulus 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 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
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
Schistosoma mansoni alpha-glucosidase 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
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055

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
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0358 0.36 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0358 0.36 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0916 1 1
Leishmania major dihydroorotate dehydrogenase 0.0916 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0358 0.36 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0916 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.1441 0.1441
Schistosoma mansoni dihydroorotate dehydrogenase 0.0916 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0358 0.36 0.36
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1755 0.4876
Plasmodium falciparum dihydroorotate dehydrogenase 0.0916 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0916 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0916 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0916 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0358 0.36 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0358 0.36 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1755 0.4876
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0358 0.36 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0916 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0358 0.36 1
Onchocerca volvulus 0.0114 0.0804 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0916 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0916 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0358 0.36 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.1755 0.1755
Schistosoma mansoni alpha-glucosidase 0.0169 0.1441 0.1441
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0358 0.36 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.1755 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0358 0.36 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0358 0.36 0.36
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0916 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0916 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.1755 0.4876
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0916 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0358 0.36 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 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) = 1.122 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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) 56.2341 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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