Detailed information for compound 428888

Basic information

Technical information
  • TDR Targets ID: 428888
  • Name: 2-amino-5-phenyl-3-[4-(sulfamoylmethyl)phenyl ]benzamide
  • MW: 381.448 | Formula: C20H19N3O3S
  • H donors: 3 H acceptors: 3 LogP: 2.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cc(cc(c1N)c1ccc(cc1)CS(=O)(=O)N)c1ccccc1
  • InChi: 1S/C20H19N3O3S/c21-19-17(15-8-6-13(7-9-15)12-27(23,25)26)10-16(11-18(19)20(22)24)14-4-2-1-3-5-14/h1-11H,12,21H2,(H2,22,24)(H2,23,25,26)
  • InChiKey: SNZXBPCCTHLEJR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-azanyl-5-phenyl-3-[4-(sulfamoylmethyl)phenyl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens conserved helix-loop-helix ubiquitous kinase Starlite/ChEMBL References
Homo sapiens inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase epsilon Starlite/ChEMBL References
Homo sapiens inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_132247 All targets in OG5_132247
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132247 All targets in OG5_132247
Loa Loa (eye worm) IKK protein kinase Get druggable targets OG5_132247 All targets in OG5_132247
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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0338 0.4591 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0338 0.4591 0.5
Loa Loa (eye worm) IKK protein kinase 0.0557 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.024 0.2177 0.5
Onchocerca volvulus 0.0557 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0338 0.4591 0.5
Loa Loa (eye worm) thymidylate synthase 0.024 0.2177 0.2177
Mycobacterium ulcerans thymidylate synthase 0.024 0.2177 0.5
Brugia malayi thymidylate synthase 0.024 0.2177 0.2177
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.024 0.2177 1
Echinococcus multilocularis thymidylate synthase 0.024 0.2177 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0338 0.4591 0.5
Onchocerca volvulus 0.024 0.2177 0.2177
Echinococcus granulosus thymidylate synthase 0.024 0.2177 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.024 0.2177 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0338 0.4591 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0338 0.4591 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4.8 Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay ChEMBL. 17502144
IC50 (binding) = 5.1 Inhibition of human recombinant GST-IKKalpha by TR-FRET assay ChEMBL. 17502144
IC50 (binding) = 5.4 Inhibition of human recombinant GST-IKKbeta by TR-FRET assay ChEMBL. 17502144
IC50 (binding) = 5.4 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate ChEMBL. 23501112
Log IC50 (binding) < 4.8 Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay ChEMBL. 17502144
Log IC50 (binding) = 5.1 Inhibition of human recombinant GST-IKKalpha by TR-FRET assay ChEMBL. 17502144
Log IC50 (binding) = 5.4 Inhibition of human recombinant GST-IKKbeta by TR-FRET assay ChEMBL. 17502144

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

2 literature references were collected for this gene.

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