Detailed information for compound 1184844

Basic information

Technical information
  • TDR Targets ID: 1184844
  • Name: 3-[(C-phenyl-N-phenylsulfonylcarbonimidoyl)am ino]benzoic acid
  • MW: 380.417 | Formula: C20H16N2O4S
  • H donors: 2 H acceptors: 4 LogP: 4.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cccc(c1)NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
  • InChi: 1S/C20H16N2O4S/c23-20(24)16-10-7-11-17(14-16)21-19(15-8-3-1-4-9-15)22-27(25,26)18-12-5-2-6-13-18/h1-14H,(H,21,22)(H,23,24)
  • InChiKey: AEUFPSGNWFJGKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(C-phenyl-N-phenylsulfonyl-carbonimidoyl)amino]benzoic acid
  • 3-[[(Z)-phenyl-phenylsulfonyliminomethyl]amino]benzoic acid
  • 3-[(phenyl-phenylsulfonyliminomethyl)amino]benzoic acid
  • 5853-90-7
  • CBMicro_035617
  • MLS000776586
  • SMR000371828
  • BIM-0035574.P001

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis Smad4 0.001 0.0095 0.0095
Leishmania major ATP-dependent phosphofructokinase 0.013 0.3467 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0453 0.0453
Echinococcus multilocularis smad 0.001 0.0095 0.0095
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.2876 0.3448
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0159 0.0243
Loa Loa (eye worm) MH2 domain-containing protein 0.0143 0.3826 0.584
Loa Loa (eye worm) transcription factor SMAD2 0.0143 0.3826 0.584
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0159 0.0341
Echinococcus granulosus muscleblind protein 0.0178 0.4802 0.4802
Loa Loa (eye worm) hypothetical protein 0.0053 0.1312 0.2002
Loa Loa (eye worm) hypothetical protein 0.0012 0.0159 0.0243
Loa Loa (eye worm) Smad1 0.001 0.0095 0.0145
Schistosoma mansoni kinase 0.0056 0.1374 0.2953
Entamoeba histolytica serine/threonine protein kinase, putative 0.0109 0.2876 0.8039
Trichomonas vaginalis phosphofructokinase, putative 0.013 0.3467 0.429
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0159 0.0243
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0159 0.0243
Echinococcus multilocularis geminin 0.0173 0.4654 0.4654
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0095 0.0095
Toxoplasma gondii 6-phosphofructokinase 0.0035 0.0807 1
Brugia malayi hypothetical protein 0.0042 0.0985 0.1504
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0453 0.0691
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0144 0.3849 0.3849
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0159 0.0341
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0159 0.0159
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0787 0.0787
Brugia malayi MH1 domain containing protein 0.001 0.0095 0.0145
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.013 0.3467 1
Brugia malayi MH2 domain containing protein 0.001 0.0095 0.0145
Trichomonas vaginalis set domain proteins, putative 0.0274 0.748 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.2876 0.8039
Echinococcus multilocularis muscleblind protein 1 0.0178 0.4802 0.4802
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0144 0.3849 0.3849
Giardia lamblia Kinase, PLK 0.0109 0.2876 1
Entamoeba histolytica hypothetical protein 0.0042 0.0985 0.1766
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0807 0.0504
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0095 0.0145
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0144 0.3849 0.827
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0159 0.0341
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0159 0.0159
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0159 0.0243
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0144 0.3849 0.827
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0807 0.0504
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0159 0.0159
Brugia malayi MH2 domain containing protein 0.001 0.0095 0.0145
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0159 0.0341
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0159 0.0159
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.2876 0.3448
Brugia malayi phosphofructokinase 0.013 0.3467 0.5293
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0159 0.0159
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0.0807 1
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.2876 0.3448
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0159 0.0341
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0787 0.0787
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0807 0.0504
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0985 0.0985
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0159 0.0159
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0159 0.0159
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0035 0.0807 1
Brugia malayi MH1 domain containing protein 0.001 0.0095 0.0145
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0159 0.0159
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0453 0.0691
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0159 0.0159
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0109 0.2876 0.2876
Onchocerca volvulus Serine\/threonine kinase homolog 0.0109 0.2876 0.3711
Schistosoma mansoni smad1 5 8 and 0.001 0.0095 0.0204
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0787 0.1691
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.0807 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0159 0.0243
Entamoeba histolytica phosphofructokinase, putative 0.013 0.3467 1
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0035 0.0807 0.0504
Entamoeba histolytica hypothetical protein 0.0042 0.0985 0.1766
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0159 0.0159
Loa Loa (eye worm) phosphofructokinase 0.013 0.3467 0.5293
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0159 0.0243
Loa Loa (eye worm) hypothetical protein 0.0035 0.0787 0.1202
Brugia malayi 6-phosphofructokinase 0.013 0.3467 0.5293
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.6551 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.4802 0.733
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.2876 0.3448
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.013 0.3467 1
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0807 0.0504
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.2876 0.3448
Mycobacterium ulcerans 6-phosphofructokinase 0.013 0.3467 1
Entamoeba histolytica hypothetical protein 0.0042 0.0985 0.1766
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0985 0.0985
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0787 0.0787
Loa Loa (eye worm) hypothetical protein 0.0012 0.0159 0.0243
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0159 0.0159
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0159 0.0243
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.013 0.3467 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0095 0.0204
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.013 0.3467 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0159 0.0243
Loa Loa (eye worm) hypothetical protein 0.0012 0.0159 0.0243
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0159 0.0243
Loa Loa (eye worm) hypothetical protein 0.0178 0.4802 0.733
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0807 0.0504
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0453 0.0453
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0159 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0159 0.0243
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0159 0.0243
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.013 0.3467 1
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0985 0.2117
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.2876 0.618
Entamoeba histolytica hypothetical protein 0.0042 0.0985 0.1766
Trypanosoma brucei polo-like protein kinase 0.0109 0.2876 0.8039
Loa Loa (eye worm) hypothetical protein 0.0012 0.0159 0.0243
Schistosoma mansoni hypothetical protein 0.0042 0.0985 0.2117
Schistosoma mansoni Smad4 0.001 0.0095 0.0204
Plasmodium vivax SET domain protein, putative 0.0035 0.0787 0.9444
Echinococcus multilocularis 6 phosphofructokinase 0.013 0.3467 0.3467
Echinococcus granulosus geminin 0.0173 0.4654 0.4654
Entamoeba histolytica phosphofructokinase, putative 0.013 0.3467 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0159 0.0243
Brugia malayi ecdysteroid receptor 0.0012 0.0159 0.0243
Echinococcus granulosus Smad4 0.001 0.0095 0.0095
Brugia malayi Muscleblind-like protein 0.0178 0.4802 0.733
Schistosoma mansoni 6-phosphofructokinase 0.013 0.3467 0.745
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0144 0.3849 0.5875
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0159 0.0159
Brugia malayi Pre-SET motif family protein 0.0241 0.6551 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0159 0.0243
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.2876 0.3448
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0159 0.0341
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0159 0.0159
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0159 0.0159
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0109 0.2876 0.439
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.2876 0.8039
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0035 0.0807 0.1175
Toxoplasma gondii phosphofructokinase PFKII 0.0035 0.0807 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0159 0.0341
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0159 0.0159
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0144 0.3849 0.5875
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0159 0.0159
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0159 0.0341
Loa Loa (eye worm) 6-phosphofructokinase 0.013 0.3467 0.5293
Loa Loa (eye worm) hypothetical protein 0.0012 0.0159 0.0243
Brugia malayi serine/threonine-protein kinase plk-2 0.0109 0.2876 0.439
Schistosoma mansoni smad 0.001 0.0095 0.0204
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0109 0.2876 0.2876
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0095 0.0095
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0159 0.0243
Echinococcus multilocularis muscleblind protein 0.0178 0.4802 0.4802
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.1312 0.2819
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.0807 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.0159 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0159 0.0243
Schistosoma mansoni hypothetical protein 0.0173 0.4654 1
Schistosoma mansoni hypothetical protein 0.0173 0.4654 1
Loa Loa (eye worm) 6-phosphofructokinase 0.013 0.3467 0.5293
Echinococcus granulosus smad 0.001 0.0095 0.0095
Onchocerca volvulus 0.0053 0.1312 0.1575
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0159 0.0159
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0787 0.9444
Brugia malayi MH2 domain containing protein 0.0143 0.3826 0.584
Brugia malayi Smad1 0.001 0.0095 0.0145
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0159 0.0243
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0144 0.3849 0.3849
Entamoeba histolytica phosphofructokinase, putative 0.013 0.3467 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0159 0.0243
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0095 0.0095
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0159 0.0341
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0159 0.0243
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0159 0.0341
Brugia malayi Pre-SET motif family protein 0.0035 0.0787 0.1202
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0035 0.0807 0.1175
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0035 0.0807 0.1461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0144 0.3849 0.827
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0095 0.0095
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0159 0.0341
Trichomonas vaginalis phosphofructokinase, putative 0.013 0.3467 0.429
Brugia malayi nuclear hormone receptor 0.0012 0.0159 0.0243
Trichomonas vaginalis phosphofructokinase, putative 0.013 0.3467 0.429
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0159 0.0243
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0787 0.1691
Schistosoma mansoni ap endonuclease 0.0023 0.0453 0.0973
Schistosoma mansoni 6-phosphofructokinase 0.013 0.3467 0.745
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0144 0.3849 0.3849
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0752 0.0752
Onchocerca volvulus 0.0274 0.748 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0095 0.0204
Schistosoma mansoni ap endonuclease 0.0023 0.0453 0.0973
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0787 0.1691
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0159 0.0243
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0453 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0159 0.0243
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0159 0.0243
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0.0807 1
Brugia malayi 6-phosphofructokinase 0.013 0.3467 0.5293
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0159 0.0159
Trichomonas vaginalis phosphofructokinase, putative 0.013 0.3467 0.429
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.0807 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0159 0.0243
Echinococcus granulosus 6 phosphofructokinase 0.013 0.3467 0.3467
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0159 0.0341
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0807 0.0504
Onchocerca volvulus 0.0035 0.0787 0.0858
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.1334 0.1254
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.1334 0.1254
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0109 0.2876 0.8039
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.2876 0.3448
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0095 0.0204
Loa Loa (eye worm) hypothetical protein 0.0012 0.0159 0.0243
Brugia malayi steroid hormone receptor 0.0012 0.0159 0.0243
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0159 0.0243
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0159 0.0243
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.0807 1
Schistosoma mansoni coup transcription factor 0.0012 0.0159 0.0341
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0095 0.0145
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0787 0.1691

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6964 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) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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