Detailed information for compound 314875

Basic information

Technical information
  • TDR Targets ID: 314875
  • Name: 2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino ]benzoic acid
  • MW: 455.323 | Formula: C18H19BrN2O5S
  • H donors: 2 H acceptors: 5 LogP: 3.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccccc1C(=O)O)CC
  • InChi: 1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
  • InChiKey: VNOMZKMKBNFCMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[[4-bromo-3-(diethylsulfamoyl)phenyl]-oxomethyl]amino]benzoic acid
  • 2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]benzoic acid
  • Oprea1_270031
  • Oprea1_748119
  • 2-(4-Bromo-3-diethylsulfamoyl-benzoylamino)-benzoic acid
  • BAS 00228385

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Enterococcus faecalis (strain ATCC 700802 / V583) Beta-ketoacyl-ACP synthase III Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium falciparum beta-ketoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium berghei apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans beta-ketoacyl synthase-like protein Get druggable targets OG5_129509 All targets in OG5_129509
Chlamydia trachomatis oxoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Neospora caninum 3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Get druggable targets OG5_129509 All targets in OG5_129509
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved hypothetical protein Beta-ketoacyl-ACP synthase III   321 aa 310 aa 21.9 %
Schistosoma japonicum ko:K01641 hydroxymethylglutaryl-CoA synthase [EC2.3.3.10], putative Beta-ketoacyl-ACP synthase III   321 aa 271 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.0873 0.0873
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0106 0.1405 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0129 0.1803 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0873 0.0316
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.0873 0.1396
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0579 0.2752
Brugia malayi jmjC domain containing protein 0.0053 0.0473 0.1817
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0129 0.1803 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0579 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.0873 0.0316
Schistosoma mansoni jumonji/arid domain-containing protein 0.0053 0.0473 0.1817
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 0.6255 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0575 0.2716
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0597 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0575 0.0168
Loa Loa (eye worm) jmjC domain-containing protein 0.0053 0.0473 0.1817
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0414 0.0414
Giardia lamblia Fructose-bisphosphate aldolase 0.0129 0.1803 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0575 0.5097
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0873 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0129 0.1803 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0129 0.1803 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.1405 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0053 0.0473 0.1817
Echinococcus multilocularis lysine specific demethylase 5A 0.0053 0.0473 0.341
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0129 0.1803 0.5
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0414 0.2444
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.6255 0.6026
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.0873 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0579 0.5164
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0053 0.0473 0.341
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0186 0.2801 0.4478
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0129 0.1803 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 0.6255 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0129 0.1803 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.1405 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0579 0.0004
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0575 0.5097
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0873 0.1396
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 0.6255 0.6026
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0575 0.659
Treponema pallidum fructose-bisphosphate aldolase 0.0129 0.1803 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0106 0.1405 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.6255 0.6026
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0579 0.0172
Echinococcus granulosus lysine specific demethylase 5A 0.0053 0.0473 0.341
Brugia malayi jmjC domain containing protein 0.0053 0.0473 0.1817
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0452 0.1638
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.0873 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 0.6255 0.6093
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.0873 0.4842
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0053 0.0473 0.341
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0129 0.1803 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0575 0.2716
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0579 0.5164
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0579 0.2752
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0129 0.1803 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0873 0.5328
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0383 0.6255 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0414 0.2444
Onchocerca volvulus 0.0106 0.1405 1
Brugia malayi Probable ClpP-like protease 0.0076 0.0873 0.5328
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 0.6255 1
Schistosoma mansoni jumonji domain containing protein 0.0053 0.0473 0.1817
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.0873 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0129 0.1803 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0597 1 1
Brugia malayi Trypsin family protein 0.0106 0.1405 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0579 0.0004
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.0873 0.5328

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.796 Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay ChEMBL. 17707951
IC50 (binding) = 1.6 uM Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III ChEMBL. 15743201
IC50 (binding) = 1.6 uM Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III ChEMBL. 15743201

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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