Detailed information for compound 1410608

Basic information

Technical information
  • TDR Targets ID: 1410608
  • Name: 2-[[4-[(4-acetamidophenyl)sulfonylamino]benzo yl]amino]acetic acid
  • MW: 391.398 | Formula: C17H17N3O6S
  • H donors: 4 H acceptors: 6 LogP: 0.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CNC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)NC(=O)C
  • InChi: 1S/C17H17N3O6S/c1-11(21)19-13-6-8-15(9-7-13)27(25,26)20-14-4-2-12(3-5-14)17(24)18-10-16(22)23/h2-9,20H,10H2,1H3,(H,18,24)(H,19,21)(H,22,23)
  • InChiKey: RLHNFPYFZUPWMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-oxomethyl]amino]acetic acid
  • 2-[[4-[(4-acetamidophenyl)sulfonylamino]phenyl]carbonylamino]ethanoic acid
  • MLS000761129
  • T5320518
  • SMR000365261

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Trypanosoma brucei casein kinase I, isoform 2 0.0355 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.676 0.676
Trypanosoma cruzi casein kinase, putative 0.0355 1 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0347 0.9772 0.9605
Plasmodium vivax casein kinase 1, putative 0.0355 1 1
Onchocerca volvulus 0.0171 0.4229 0.4229
Trypanosoma cruzi casein kinase, putative 0.0355 1 1
Echinococcus multilocularis casein kinase I alpha 0.0355 1 1
Echinococcus granulosus protein kinase shaggy 0.0171 0.4229 0.4229
Echinococcus multilocularis casein kinase I delta 0.0355 1 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0355 1 1
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0355 1 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0171 0.4229 0.4229
Brugia malayi Pre-SET motif family protein 0.0251 0.676 0.676
Brugia malayi casein kinase I 0.0355 1 1
Trypanosoma cruzi casein kinase, putative 0.0355 1 1
Echinococcus multilocularis casein kinase I gamma 0.0283 0.7752 0.7752
Entamoeba histolytica casein kinase 1, putative 0.0355 1 1
Echinococcus multilocularis casein kinase I alpha 0.0355 1 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.785 0.6274
Loa Loa (eye worm) casein kinase 0.0276 0.7524 0.7524
Giardia lamblia Kinase, CK1 Casein kinase 0.0355 1 1
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0355 1 1
Echinococcus multilocularis casein kinase I delta 0.0355 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0171 0.4229 0.4229
Schistosoma mansoni serine/threonine protein kinase 0.0283 0.7752 0.7752
Echinococcus granulosus casein kinase i 0.0355 1 1
Onchocerca volvulus 0.0355 1 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0171 0.4229 0.4229
Onchocerca volvulus 0.0347 0.9772 0.9772
Echinococcus granulosus casein kinase I alpha 0.0355 1 1
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0355 1 1
Trichomonas vaginalis CK1 family protein kinase 0.0355 1 1
Brugia malayi Protein kinase domain containing protein 0.0283 0.7752 0.7752
Entamoeba histolytica casein kinase, putative 0.0355 1 1
Toxoplasma gondii casein kinase I 0.0355 1 1
Trypanosoma cruzi casein kinase, putative 0.0355 1 1
Schistosoma mansoni protein kinase 0.0355 1 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0171 0.4229 0.4229
Echinococcus granulosus casein kinase I delta 0.0355 1 1
Trichomonas vaginalis CK1 family protein kinase 0.0355 1 1
Echinococcus granulosus casein kinase I gamma 0.0283 0.7752 0.7752
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0171 0.4229 0.4229
Echinococcus granulosus casein kinase I alpha 0.0355 1 1
Brugia malayi intracellular kinase 0.0171 0.4229 0.4229
Schistosoma mansoni serine/threonine protein kinase 0.0355 1 1
Plasmodium falciparum casein kinase 1 0.0355 1 1
Echinococcus multilocularis casein kinase i 0.0355 1 1
Trypanosoma cruzi casein kinase, putative 0.0355 1 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0171 0.4229 0.4229
Trichomonas vaginalis CK1 family protein kinase 0.0355 1 1
Loa Loa (eye worm) protein kinase domain-containing protein 0.0283 0.7752 0.7752
Echinococcus multilocularis protein kinase shaggy 0.0171 0.4229 0.4229
Leishmania major casein kinase, putative 0.0355 1 1
Echinococcus multilocularis casein kinase I alpha 0.0355 1 1
Onchocerca volvulus 0.0286 0.785 0.785
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0171 0.4229 0.4229
Echinococcus granulosus casein kinase I delta 0.0355 1 1
Echinococcus granulosus casein kinase I alpha 0.0355 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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