Detailed information for compound 511512

Basic information

Technical information
  • TDR Targets ID: 511512
  • Name: 1-butyl-6-chloro-2-[[4-[2-(2H-tetrazol-5-yl)p henyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3- one
  • MW: 459.931 | Formula: C24H22ClN7O
  • H donors: 1 H acceptors: 5 LogP: 5.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c2nc(Cl)ccc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
  • InChi: 1S/C24H22ClN7O/c1-2-3-14-31-23-20(12-13-21(25)26-23)24(33)32(31)15-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-27-29-30-28-22/h4-13H,2-3,14-15H2,1H3,(H,27,28,29,30)
  • InChiKey: VNUKLVWIQNHPIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-butyl-6-chloro-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyrazolo[3,4-b]pyridinone
  • 1-butyl-6-chloro-2-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one
  • 1-butyl-6-chloro-2-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]pyrazolo[3,4-b]pyridin-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Type-1A angiotensin II receptor 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
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 303 aa 25.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Type-1A angiotensin II receptor   359 aa 337 aa 24.0 %
Echinococcus granulosus tm gpcr rhodopsin Type-1A angiotensin II receptor   359 aa 303 aa 22.4 %
Loa Loa (eye worm) neuropeptide F receptor Type-1A angiotensin II receptor   359 aa 356 aa 24.2 %
Echinococcus multilocularis allatostatin A receptor Type-1A angiotensin II receptor   359 aa 348 aa 25.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Type-1A angiotensin II receptor   359 aa 311 aa 23.5 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Type-1A angiotensin II receptor   359 aa 303 aa 22.4 %
Schistosoma japonicum Rhodopsin, putative Type-1A angiotensin II receptor   359 aa 327 aa 24.2 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Type-1A angiotensin II receptor   359 aa 351 aa 21.9 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 294 aa 23.8 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 314 aa 25.8 %
Brugia malayi GnHR receptor homolog Type-1A angiotensin II receptor   359 aa 364 aa 20.9 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 395 aa 23.0 %
Brugia malayi putative neuropeptide receptor NPR1 Type-1A angiotensin II receptor   359 aa 295 aa 27.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Type-1A angiotensin II receptor   359 aa 314 aa 26.1 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Type-1A angiotensin II receptor   359 aa 406 aa 20.0 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Type-1A angiotensin II receptor   359 aa 351 aa 21.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Type-1A angiotensin II receptor   359 aa 407 aa 19.4 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 386 aa 24.9 %
Schistosoma mansoni adenoreceptor Type-1A angiotensin II receptor   359 aa 329 aa 24.0 %
Echinococcus granulosus allatostatin A receptor Type-1A angiotensin II receptor   359 aa 348 aa 25.9 %
Loa Loa (eye worm) hypothetical protein Type-1A angiotensin II receptor   359 aa 335 aa 23.3 %
Echinococcus granulosus neuropeptide receptor Type-1A angiotensin II receptor   359 aa 316 aa 25.0 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 312 aa 19.2 %
Loa Loa (eye worm) hypothetical protein Type-1A angiotensin II receptor   359 aa 330 aa 26.7 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Type-1A angiotensin II receptor   359 aa 352 aa 20.5 %
Schistosoma mansoni opsin-like receptor Type-1A angiotensin II receptor   359 aa 299 aa 25.1 %
Echinococcus multilocularis neuropeptide receptor Type-1A angiotensin II receptor   359 aa 316 aa 25.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Type-1A angiotensin II receptor   359 aa 334 aa 23.7 %
Echinococcus multilocularis G-protein coupled receptor, putative Type-1A angiotensin II receptor   359 aa 308 aa 22.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Type-1A angiotensin II receptor   359 aa 336 aa 22.3 %
Brugia malayi ORL1-like opioid receptor Type-1A angiotensin II receptor   359 aa 314 aa 20.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Type-1A angiotensin II receptor   359 aa 346 aa 18.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0118 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0118 0 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0118 0 0.5
Trichomonas vaginalis hypothetical protein 0.1749 1 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1749 1 1
Trypanosoma brucei pteridine reductase 1 0.0118 0 0.5
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0118 0 0.5
Schistosoma mansoni dihydropteridine reductase 0.0118 0 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1749 1 1
Onchocerca volvulus 0.0118 0 0.5
Loa Loa (eye worm) oxidoreductase 0.0118 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0118 0 0.5
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0118 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0118 0 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0118 0 0.5
Trypanosoma brucei oxidoreductase-like protein 0.0118 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0118 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1749 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1749 1 1
Loa Loa (eye worm) hypothetical protein 0.0118 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.1749 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1749 1 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0118 0 0.5
Leishmania major oxidoreductase-like protein 0.0118 0 0.5
Loa Loa (eye worm) retinol dehydrogenase 12 0.0118 0 0.5
Onchocerca volvulus 0.0118 0 0.5
Leishmania major pteridine reductase 1 0.0118 0 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0118 0 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0118 0 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0118 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0118 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1749 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 461 nM Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane ChEMBL. 18318468
IC50 (binding) = 461 nM Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane ChEMBL. 18318468

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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