Detailed information for compound 263873

Basic information

Technical information
  • TDR Targets ID: 263873
  • Name: 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]meth yl]-1-butyl-3-methylpyrazole-4-carboxylic aci d
  • MW: 531.623 | Formula: C29H29N3O5S
  • H donors: 2 H acceptors: 6 LogP: 5.33 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCn1nc(c(c1Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(=O)c1ccccc1)C(=O)O)C
  • InChi: 1S/C29H29N3O5S/c1-3-4-18-32-25(27(29(34)35)20(2)30-32)19-21-14-16-22(17-15-21)24-12-8-9-13-26(24)38(36,37)31-28(33)23-10-6-5-7-11-23/h5-17H,3-4,18-19H2,1-2H3,(H,31,33)(H,34,35)
  • InChiKey: QYWPHCXDXHLNHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methyl-pyrazole-4-carboxylic acid
  • 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methyl-4-pyrazolecarboxylic acid
  • 1-butyl-3-methyl-5-[[4-[2-(phenylcarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
  • 5-[4-[2-(benzoylsulfamoyl)phenyl]benzyl]-1-butyl-3-methyl-pyrazole-4-carboxylic acid
  • 1-butyl-3-methyl-5-[[4-[2-[(oxo-phenylmethyl)sulfamoyl]phenyl]phenyl]methyl]-4-pyrazolecarboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Angiotensin II receptor (AT-1) type-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
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 20.4 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor (AT-1) type-1   359 aa 354 aa 20.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 325 aa 20.9 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 365 aa 20.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 323 aa 25.7 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 27.2 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 299 aa 25.8 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 386 aa 24.4 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 22.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 24.1 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 309 aa 18.8 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 24.0 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 355 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 329 aa 24.0 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 292 aa 24.7 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.9 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.6 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 26.6 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 308 aa 27.6 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor (AT-1) type-1   359 aa 344 aa 23.5 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor (AT-1) type-1   359 aa 357 aa 20.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.7 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 25.2 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 366 aa 19.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 346 aa 18.2 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 305 aa 24.9 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor (AT-1) type-1   359 aa 295 aa 27.1 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor (AT-1) type-1   359 aa 343 aa 23.0 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0059 0.005 0.0625
Onchocerca volvulus 0.0536 0.0654 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0148 0.0163 0.2491
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0016 0.0251
Brugia malayi Histone deacetylase 1 0.0148 0.0163 0.2491
Brugia malayi Histone deacetylase family protein 0.0114 0.012 0.1834
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0536 0.0654 1
Schistosoma mansoni hypothetical protein 0.007 0.0064 0.0981
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0536 0.0654 0.0654
Trypanosoma brucei oxidoreductase-like protein 0.0536 0.0654 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0536 0.0654 0.0654
Loa Loa (eye worm) histone deacetylase 7A 0.0114 0.012 0.1708
Schistosoma mansoni histone deacetylase 1 2 3 0.0059 0.005 0.0768
Plasmodium vivax histone deacetylase 2, putative 0.0114 0.012 0.007
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.7918 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0148 0.0163 0.2374
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0536 0.0654 1
Schistosoma mansoni histone deacetylase 0.0148 0.0163 0.2491
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0536 0.0654 0.0541
Onchocerca volvulus 0.007 0.0064 0.0748
Loa Loa (eye worm) retinol dehydrogenase 12 0.0536 0.0654 1
Trichomonas vaginalis hypothetical protein 0.7918 1 1
Echinococcus granulosus histone deacetylase 6 0.0114 0.012 0.1834
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0536 0.0654 1
Plasmodium falciparum histone deacetylase 1 0.0148 0.0163 0.0043
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0016 0.0251
Schistosoma mansoni histone deacetylase hda2 0.0126 0.0135 0.2068
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.7918 1 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.7918 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.7918 1 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0536 0.0654 1
Trypanosoma cruzi histone deacetylase, putative 0.0059 0.005 0.0768
Onchocerca volvulus 0.0536 0.0654 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0016 0.0101
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0033 0.0016 0.0251
Leishmania major histone deacetylase, putative 0.0114 0.012 0.1834
Loa Loa (eye worm) histone deacetylase 0.0114 0.012 0.1708
Loa Loa (eye worm) oxidoreductase 0.0536 0.0654 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0016 0.0251
Trypanosoma cruzi histone deacetylase, putative 0.0059 0.005 0.0768
Plasmodium vivax histone deacetylase, putative 0.0114 0.012 0.007
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Leishmania major pteridine reductase 1 0.0536 0.0654 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Echinococcus multilocularis histone deacetylase 7 0.0114 0.012 0.1834
Onchocerca volvulus Histone deacetylase 10 homolog 0.0059 0.005 0.053
Plasmodium vivax histone deacetylase 1, putative 0.0148 0.0163 0.0113
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0536 0.0654 1
Echinococcus granulosus histone deacetylase 1 0.0148 0.0163 0.2491
Loa Loa (eye worm) histone deacetylase 1 0.0148 0.0163 0.2374
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0536 0.0654 1
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.012 0.1834
Echinococcus granulosus histone deacetylase 6 0.0114 0.012 0.1834
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0536 0.0654 1
Giardia lamblia Histone deacetylase 0.0148 0.0163 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0536 0.0654 1
Echinococcus multilocularis histone deacetylase 0.0114 0.012 0.1834
Echinococcus granulosus histone deacetylase 3 0.0148 0.0163 0.2491
Plasmodium falciparum enoyl-acyl carrier reductase 0.7918 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0148 0.0163 0.0163
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.7918 1 1
Echinococcus multilocularis ectonucleotide 0.0027 0.001 0.0152
Toxoplasma gondii histone deacetylase HDAC3 0.0148 0.0163 0.0163
Brugia malayi Histone deacetylase family protein 0.0114 0.012 0.1834
Echinococcus multilocularis histone deacetylase 6 0.0126 0.0135 0.2068
Trypanosoma brucei histone deacetylase 3 0.0114 0.012 0.1834
Loa Loa (eye worm) hypothetical protein 0.0033 0.0016 0.0101
Leishmania major histone deacetylase, putative 0.0148 0.0163 0.2491
Plasmodium vivax enoyl-acyl carrier protein reductase 0.7918 1 1
Brugia malayi histone deacetylase 11 0.0059 0.005 0.0768
Toxoplasma gondii histone deacetylase HDAC5 0.0059 0.005 0.005
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0536 0.0654 1
Schistosoma mansoni histone deacetylase 0.0148 0.0163 0.2491
Trypanosoma brucei histone deacetylase 1 0.0148 0.0163 0.2491
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.012 0.1834
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Schistosoma mansoni histone deacetylase 4 5 0.0114 0.012 0.1834
Schistosoma mansoni dihydropteridine reductase 0.0536 0.0654 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0163 0.2374
Echinococcus multilocularis histone deacetylase 6 0.0114 0.012 0.1834
Loa Loa (eye worm) hypothetical protein 0.0067 0.006 0.0781
Loa Loa (eye worm) histone deacetylase 11 0.0059 0.005 0.0625
Trypanosoma brucei histone deacetylase 4 0.0114 0.012 0.1834
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0536 0.0654 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.007 0.0064 0.0981
Loa Loa (eye worm) hypothetical protein 0.0055 0.0045 0.0544
Leishmania major histone deacetylase, putative 0.0114 0.012 0.1834
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0027 0.001 0.0152
Trypanosoma brucei histone deacetylase, putative 0.0114 0.012 0.1834
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.012 0.1834
Brugia malayi histone deacetylase 1 (HD1) 0.0148 0.0163 0.2491
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0536 0.0654 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Loa Loa (eye worm) hypothetical protein 0.0536 0.0654 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0148 0.0163 0.2491
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Toxoplasma gondii histone deacetylase HDAC4 0.0059 0.005 0.005
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0027 0.001 0.0152
Trypanosoma brucei pteridine reductase 1 0.0536 0.0654 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0536 0.0654 1
Echinococcus multilocularis histone deacetylase 8 0.0059 0.005 0.0768
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0016 0.0251
Leishmania major oxidoreductase-like protein 0.0536 0.0654 1
Echinococcus granulosus histone deacetylase 6 0.0126 0.0135 0.2068
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0536 0.0654 1
Schistosoma mansoni histone deacetylase hda2 0.0059 0.005 0.0768
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.007 0.0064 0.0841
Schistosoma mansoni histone deacetylase 4 5 0.0114 0.012 0.1834
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Brugia malayi histone deacetylase 3 (HD3) 0.0148 0.0163 0.2491
Echinococcus multilocularis histone deacetylase 6 0.0114 0.012 0.1834
Loa Loa (eye worm) hypothetical protein 0.0033 0.0016 0.0101
Echinococcus granulosus histone deacetylase 8 0.0059 0.005 0.0768
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0536 0.0654 0.0607
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0536 0.0654 0.0654
Echinococcus granulosus histone deacetylase 7 0.0114 0.012 0.1834
Leishmania major histone deacetylase, putative 0.0148 0.0163 0.2491
Toxoplasma gondii histone deacetylase HDAC1 0.0114 0.012 0.012
Echinococcus multilocularis histone deacetylase 3 0.0148 0.0163 0.2491
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Echinococcus granulosus histone deacetylase 0.0114 0.012 0.1834
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0016 0.0251
Trypanosoma brucei histone deacetylase 2 0.0059 0.005 0.0768
Echinococcus multilocularis histone deacetylase 1 0.0148 0.0163 0.2491
Echinococcus granulosus ectonucleotide 0.0027 0.001 0.0152
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0536 0.0654 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 nM In vitro binding affinity for rat liver angiotensin II receptor type 1, determined by displacement of the specially bound [3H]-AII radioligand ChEMBL. 9046346
IC50 (binding) = 12 nM In vitro binding affinity for rat liver angiotensin II receptor type 1, determined by displacement of the specially bound [3H]-AII radioligand ChEMBL. 9046346
Inhibition (functional) = 76 % Percent peak inhibition of pressor response induced by exogenously administered AII at 3 mg/kg in 2 or more pithed rats. ChEMBL. 9046346

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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