Detailed information for compound 818531

Basic information

Technical information
  • TDR Targets ID: 818531
  • Name: N-[2-(benzoyl)-4-bromophenyl]-N,4-dimethylben zenesulfonamide
  • MW: 444.342 | Formula: C21H18BrNO3S
  • H donors: 0 H acceptors: 3 LogP: 5.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(c(c1)C(=O)c1ccccc1)N(S(=O)(=O)c1ccc(cc1)C)C
  • InChi: 1S/C21H18BrNO3S/c1-15-8-11-18(12-9-15)27(25,26)23(2)20-13-10-17(22)14-19(20)21(24)16-6-4-3-5-7-16/h3-14H,1-2H3
  • InChiKey: UEBMXMMHNIKHMW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(benzoyl)-4-bromo-phenyl]-N,4-dimethyl-benzenesulfonamide
  • N-[4-bromo-2-(oxo-phenylmethyl)phenyl]-N,4-dimethylbenzenesulfonamide
  • N-(4-bromo-2-phenylcarbonyl-phenyl)-N,4-dimethyl-benzenesulfonamide
  • BIM-0008299.P001
  • STOCK2S-49483
  • CBMicro_008234
  • BAS 00462575
  • N-(2-Benzoyl-4-bromo-phenyl)-4,N-dimethyl-benzenesulfonamide
  • ZINC01189042

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens complement component 5a receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis G-protein coupled receptor, putative complement component 5a receptor 1 350 aa 293 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax basic transcription factor 3b, putative 0.0036 0 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.003 0.003
Plasmodium falciparum basic transcription factor 3b, putative 0.0036 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0063 0.1036
Echinococcus multilocularis aryl hydrocarbon receptor 0.006 0.0141 0.0144
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.003 1
Onchocerca volvulus 0.0055 0.011 0.1256
Onchocerca volvulus Huntingtin homolog 0.0142 0.0605 1
Loa Loa (eye worm) hypothetical protein 0.006 0.014 0.014
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0197 0.0197
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.003 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.011 0.011
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.003 0.0031
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.003 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0063 0.0324
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.003 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.0197 1
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.003 0.0157
Echinococcus granulosus tumor protein p63 0.0374 0.1933 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0037 0.0037
Schistosoma mansoni inositol monophosphatase 0.0041 0.003 0.1539
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0063 0.0064
Schistosoma mansoni tar DNA-binding protein 0.007 0.0197 1
Echinococcus multilocularis tar DNA binding protein 0.007 0.0197 0.0202
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0063 0.0324
Onchocerca volvulus 0.006 0.014 0.1788
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.003 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0063 0.0063
Toxoplasma gondii hypothetical protein 0.1789 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.003 1
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0042 0.0038 0.0635
Brugia malayi RNA binding protein 0.007 0.0197 0.3263
Onchocerca volvulus Huntingtin homolog 0.0142 0.0605 1
Loa Loa (eye worm) RNA binding protein 0.007 0.0197 0.0197
Brugia malayi hypothetical protein 0.0042 0.0037 0.0607
Loa Loa (eye worm) inositol-1 0.0041 0.003 0.003
Schistosoma mansoni tar DNA-binding protein 0.007 0.0197 1
Brugia malayi hypothetical protein 0.0142 0.0605 1
Echinococcus granulosus aryl hydrocarbon receptor 0.006 0.0141 0.0731
Loa Loa (eye worm) hypothetical protein 0.0042 0.0037 0.0037
Schistosoma mansoni tar DNA-binding protein 0.007 0.0197 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0006 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0063 0.3174
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0042 0.0038 0.0635
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.003 0.5
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0042 0.0038 0.1947
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.011 0.555
Loa Loa (eye worm) hypothetical protein 0.0042 0.0037 0.0037
Loa Loa (eye worm) TAR-binding protein 0.007 0.0197 0.0197
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0042 0.0038 0.0038
Echinococcus multilocularis tumor protein p63 0.0374 0.1933 0.1974
Brugia malayi TAR-binding protein 0.007 0.0197 0.3263
Schistosoma mansoni tar DNA-binding protein 0.007 0.0197 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.006 0.0141 0.0141
Echinococcus granulosus tar DNA binding protein 0.007 0.0197 0.1021
Loa Loa (eye worm) hypothetical protein 0.0142 0.0605 0.0605
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0042 0.0037 0.0607
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.1789 1 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.0605 0.0605
Schistosoma mansoni inositol monophosphatase 0.0041 0.003 0.1539
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.003 1
Loa Loa (eye worm) hypothetical protein 0.1789 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0063 0.3174
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0197 0.3263
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1789 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0037 0.0037
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.003 1
Brugia malayi Inositol-1 0.0041 0.003 0.0502
Brugia malayi hypothetical protein 0.006 0.014 0.231
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.003 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0063 0.0064
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1752 0.9789 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0063 0.3174
Brugia malayi hypothetical protein 0.0042 0.0038 0.0635

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 60 uM Agonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as effect on anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay ChEMBL. 20004096
IC50 (binding) = 14.6 uM Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr ChEMBL. 20004096
IC50 (functional) > 60 uM Antagonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as inhibition of anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay ChEMBL. 20004096

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

1 literature reference was collected for this gene.

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