Detailed information for compound 26042

Basic information

Technical information
  • TDR Targets ID: 26042
  • Name: 5-butyl-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5 -yl)phenyl]phenyl]methyl]pyrazole-3-carboxyli c acid
  • MW: 444.529 | Formula: C25H28N6O2
  • H donors: 2 H acceptors: 6 LogP: 5.29 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1nn(c(c1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)C(C)C
  • InChi: 1S/C25H28N6O2/c1-4-5-10-22-21(23(25(32)33)31(28-22)16(2)3)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-26-29-30-27-24/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,32,33)(H,26,27,29,30)
  • InChiKey: ZBMOLBHPULFNNN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-butyl-2-isopropyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylic acid
  • 5-butyl-2-isopropyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyrazolecarboxylic acid
  • 5-butyl-2-propan-2-yl-4-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylic acid
  • 5-butyl-2-isopropyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]pyrazole-3-carboxylic acid

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
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0134 0.3565 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0134 0.3565 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0134 0.3565 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0134 0.3565 0.253
Echinococcus granulosus lactate dehydrogenase protein 0.0346 1 1
Trypanosoma brucei malate dehydrogenase-related 0.0134 0.3565 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0219 0.0534
Leishmania major glycosomal malate dehydrogenase 0.0134 0.3565 0.3421
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0134 0.3565 0.253
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0219 0.0534
Leishmania major hypothetical protein, conserved 0.0026 0.0266 0.0048
Leishmania major malate dehydrogenase, putative 0.0346 1 1
Schistosoma mansoni L-lactate dehydrogenase 0.0346 1 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0134 0.3565 0.253
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.1385 0.3885
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0266 0.0237
Brugia malayi hypothetical protein 0.0026 0.0266 0.0048
Echinococcus multilocularis malate dehydrogenase 0.0134 0.3565 0.253
Loa Loa (eye worm) hypothetical protein 0.0026 0.0266 0.0237
Loa Loa (eye worm) hypothetical protein 0.0025 0.0219 0.0189
Echinococcus multilocularis lactate dehydrogenase a 0.0346 1 1
Leishmania major mitochondrial malate dehydrogenase 0.0134 0.3565 0.3421
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0134 0.3565 1
Giardia lamblia Malate dehydrogenase 0.0134 0.3565 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0134 0.3565 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0219 0.0189
Loa Loa (eye worm) hypothetical protein 0.0025 0.0219 0.0189
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0134 0.3565 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0266 0.0237
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0134 0.3565 0.3421
Plasmodium falciparum L-lactate dehydrogenase 0.0346 1 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0346 1 1
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0134 0.3565 0.3421
Trypanosoma brucei cytosolic malate dehydrogenase 0.0134 0.3565 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0219 0.0615
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0219 0.0615
Echinococcus granulosus lactate dehydrogenase a 0.0346 1 1
Leishmania major cytosolic malate dehydrogenase 0.0134 0.3565 0.3421
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0134 0.3565 1
Chlamydia trachomatis malate dehydrogenase 0.0134 0.3565 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0346 1 0.5
Leishmania major malate dehydrogenase 0.0134 0.3565 0.3421
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0346 1 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0134 0.3565 0.3421
Echinococcus multilocularis malate dehydrogenase 0.0134 0.3565 0.253
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0134 0.3565 0.253
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0134 0.3565 1
Echinococcus granulosus malate dehydrogenase 0.0134 0.3565 0.253
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0134 0.3565 1
Echinococcus multilocularis lactate dehydrogenase a 0.0346 1 1
Onchocerca volvulus 0.0025 0.0219 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.003 0.0085
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0134 0.3565 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0134 0.3565 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0219 0.0534
Loa Loa (eye worm) hypothetical protein 0.0346 1 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0134 0.3565 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0134 0.3565 1
Loa Loa (eye worm) malate dehydrogenase 0.0134 0.3565 0.3545
Plasmodium falciparum malate dehydrogenase 0.0346 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0219 0.0534
Echinococcus multilocularis lactate dehydrogenase a 0.0346 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0219 0.0534
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0134 0.3565 1
Leishmania major malate dehydrogenase, putative 0.0134 0.3565 0.3421
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0219 0.0534
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1385 0.1149
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0346 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1385 0.3832
Toxoplasma gondii malate dehydrogenase MDH 0.0346 1 1
Plasmodium vivax lactate dehydrogenase 0.0346 1 1
Echinococcus granulosus L lactate dehydrogenase 0.0211 0.5908 0.525
Mycobacterium ulcerans malate dehydrogenase 0.0134 0.3565 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Schistosoma mansoni malate dehydrogenase 0.0134 0.3565 0.253
Toxoplasma gondii lactate dehydrogenase LDH1 0.0346 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0134 0.3565 0.3545
Plasmodium falciparum lactate dehydrogenase, putative 0.0134 0.3565 0.3545
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0219 0.0534
Schistosoma mansoni malate dehydrogenase 0.0134 0.3565 0.253
Echinococcus granulosus L lactate dehydrogenase B chain 0.0346 1 1
Echinococcus granulosus malate dehydrogenase 0.0134 0.3565 0.253
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0134 0.3565 0.3545
Schistosoma mansoni malate dehydrogenase 0.0346 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Schistosoma mansoni malate dehydrogenase 0.0134 0.3565 0.253
Entamoeba histolytica malate dehydrogenase, putative 0.0346 1 1
Schistosoma mansoni L-lactate dehydrogenase 0.0134 0.3565 0.253
Echinococcus granulosus lactate dehydrogenase a 0.0346 1 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0134 0.3565 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1385 0.3832
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Entamoeba histolytica malate dehydrogenase, putative 0.0134 0.3565 0.3421
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0266 0.0237
Echinococcus multilocularis L lactate dehydrogenase 0.0211 0.5908 0.525
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1385 0.1192
Plasmodium vivax malate dehydrogenase, putative 0.0346 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1385 0.3832
Trichomonas vaginalis malate dehydrogenase, putative 0.0134 0.3565 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0219 0.0534

Activities

Activity type Activity value Assay description Source Reference
pKB (binding) = 10 In vitro inhibition of ATII induced contractions of the isolated rabbit aorta. ChEMBL. No reference

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

No literature references available for this target.

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