Detailed information for compound 62217

Basic information

Technical information
  • TDR Targets ID: 62217
  • Name: 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-3-[[4-[2- (2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidaz o[4,5-c]pyridin-4-one
  • MW: 523.629 | Formula: C30H33N7O2
  • H donors: 1 H acceptors: 6 LogP: 5.3 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(=O)n(cc2)CC(=O)C(C)(C)C
  • InChi: 1S/C30H33N7O2/c1-5-6-11-26-31-24-16-17-36(19-25(38)30(2,3)4)29(39)27(24)37(26)18-20-12-14-21(15-13-20)22-9-7-8-10-23(22)28-32-34-35-33-28/h7-10,12-17H,5-6,11,18-19H2,1-4H3,(H,32,33,34,35)
  • InChiKey: QLLMJWABIZKFMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-butyl-5-(3,3-dimethyl-2-oxo-butyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one
  • 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-imidazo[4,5-c]pyridinone
  • 2-butyl-5-(3,3-dimethyl-2-oxo-butyl)-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one
  • 2-butyl-5-(2-keto-3,3-dimethyl-butyl)-3-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]imidazo[4,5-c]pyridin-4-one
  • 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[5,4-c]pyridin-4-one
  • 2-butyl-5-(3,3-dimethyl-2-oxo-butyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[5,4-c]pyridin-4-one
  • 2-butyl-5-(3,3-dimethyl-2-oxobutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-imidazo[5,4-c]pyridinone
  • 2-butyl-5-(2-keto-3,3-dimethyl-butyl)-3-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]imidazo[5,4-c]pyridin-4-one
  • 2-butyl-5-(3,3-dimethyl-2-oxo-butyl)-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[5,4-c]pyridin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens angiotensin II receptor, type 2 Starlite/ChEMBL References
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
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 325 aa 20.9 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 26.6 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor (AT-1) type-1   359 aa 354 aa 20.6 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 365 aa 20.0 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor (AT-1) type-1   359 aa 295 aa 27.1 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 305 aa 24.9 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 386 aa 24.4 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 27.2 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.9 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
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 308 aa 27.6 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 24.0 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 22.1 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 299 aa 25.8 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 23.1 %
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 314 aa 25.2 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 366 aa 19.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 323 aa 25.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.7 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 2 363 aa 398 aa 18.3 %
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 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 20.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.4 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 292 aa 24.7 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 329 aa 24.0 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor (AT-1) type-1   359 aa 343 aa 23.0 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor (AT-1) type-1   359 aa 344 aa 23.5 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.6 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor (AT-1) type-1   359 aa 357 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis AGC family protein kinase 0.0086 0.0222 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.1624 0.1624
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.008 0.0023 0.0023
Brugia malayi Protein kinase c protein 2 0.0217 0.4607 0.584
Loa Loa (eye worm) hypothetical protein 0.0298 0.7326 0.7326
Echinococcus multilocularis N chimaerin 0.008 0.0023 0.0029
Entamoeba histolytica protein kinase, putative 0.0086 0.0222 0.0841
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.008 0.0023 0.0029
Entamoeba histolytica protein kinase, putative 0.0086 0.0222 0.0841
Entamoeba histolytica diacylglycerol kinase, putative 0.008 0.0023 0.0087
Brugia malayi Variant SH3 domain containing protein 0.008 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.0208 0.4299 0.4299
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0279 0.6691 0.8481
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.008 0.0023 0.0029
Onchocerca volvulus 0.0298 0.7326 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0086 0.0222 0.0222
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0199 0.4017 0.4017
Loa Loa (eye worm) hypothetical protein 0.008 0.0023 0.0023
Loa Loa (eye worm) variant SH3 domain-containing protein 0.008 0.0023 0.0023
Echinococcus granulosus myotubularin protein 13 0.0087 0.0245 0.0311
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0279 0.6691 0.6691
Echinococcus granulosus Rac GTPase activating protein 1 0.008 0.0023 0.0029
Schistosoma mansoni unc-13 (munc13) 0.0087 0.025 0.0317
Echinococcus granulosus unc 13 munc13 0.0087 0.025 0.0317
Echinococcus multilocularis serine:threonine protein kinase N2 0.0228 0.4988 0.6323
Trichomonas vaginalis AGC family protein kinase 0.0086 0.0222 1
Echinococcus multilocularis protein kinase c epsilon type 0.0315 0.789 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0158 0.2641 1
Schistosoma mansoni diacylglycerol kinase theta 0.008 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.008 0.0023 0.0023
Echinococcus granulosus Protein kinase C brain isozyme 0.0294 0.7177 0.9097
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0315 0.789 0.789
Echinococcus multilocularis serine threonine protein kinase 0.0214 0.4503 0.5707
Loa Loa (eye worm) RhoGAP domain-containing protein 0.008 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0197 0.3935 0.3935
Trichomonas vaginalis AGC family protein kinase 0.0086 0.0222 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0137 0.1933 0.1933
Echinococcus granulosus protein kinase c epsilon type 0.0315 0.789 1
Schistosoma mansoni rac gtpase activating protein 0.008 0.0023 0.0029
Brugia malayi Ras association domain family 1 isoform A 0.008 0.0023 0.0029
Brugia malayi RhoGEF domain containing protein 0.008 0.0023 0.0029
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0178 0.3303 0.3303
Echinococcus multilocularis unc 13 (munc13) 0.0087 0.025 0.0317
Brugia malayi diacylglycerol kinase 0.008 0.0023 0.0029
Loa Loa (eye worm) raf kinase 0.008 0.0023 0.0023
Schistosoma mansoni protein kinase C mu 0.008 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.008 0.0023 0.0023
Schistosoma mansoni diacylglycerol kinase theta 0.008 0.0023 0.0029
Schistosoma mansoni serine/threonine protein kinase 0.0294 0.7177 0.9097
Echinococcus granulosus protein kinase C gamma type 0.0214 0.4503 0.5707
Echinococcus multilocularis RNA directed DNA polymerase 0.0128 0.1624 0.2059
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0082 0.0105 0.0133
Schistosoma mansoni vav2 0.0087 0.0245 0.0311
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.008 0.0023 0.0029
Trypanosoma brucei rac serine-threonine kinase, putative 0.0086 0.0222 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.0023 0.0023
Brugia malayi protein kinase C3,putative 0.0171 0.3085 0.391
Loa Loa (eye worm) hypothetical protein 0.0197 0.3935 0.3935
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0087 0.025 0.0317
Echinococcus granulosus N chimaerin 0.008 0.0023 0.0029
Schistosoma mansoni serine/threonine protein kinase 0.0315 0.789 1
Trichomonas vaginalis AGC family protein kinase 0.0086 0.0222 1
Loa Loa (eye worm) hypothetical protein 0.0377 0.9977 0.9977
Onchocerca volvulus 0.0277 0.661 0.8988
Schistosoma mansoni hypothetical protein 0.008 0.0023 0.0029
Echinococcus granulosus serine:threonine protein kinase N2 0.0151 0.2419 0.3066
Brugia malayi diacylglycerol kinase 0.008 0.0023 0.0029
Loa Loa (eye worm) RasGEF domain-containing protein 0.008 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0087 0.0245 0.0245
Schistosoma mansoni serine/threonine protein kinase 0.0294 0.7177 0.9097
Brugia malayi Protein kinase domain containing protein 0.0082 0.0105 0.0133
Echinococcus multilocularis protein kinase c eta type 0.008 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.0087 0.025 0.025
Entamoeba histolytica hypothetical protein 0.008 0.0023 0.0087
Schistosoma mansoni protein kinase C 0.0087 0.025 0.0317
Loa Loa (eye worm) hypothetical protein 0.008 0.0023 0.0023
Toxoplasma gondii diacylglycerol kinase, putative 0.008 0.0023 1
Entamoeba histolytica diacylglycerol kinase, putative 0.008 0.0023 0.0087
Brugia malayi Protein kinase domain containing protein 0.0086 0.0222 0.0281
Echinococcus multilocularis Diacylglycerol kinase theta 0.008 0.0023 0.0029
Schistosoma mansoni protein kinase C mu 0.0279 0.6691 0.8481
Trichomonas vaginalis AGC family protein kinase 0.0086 0.0222 1
Echinococcus multilocularis Rac GTPase activating protein 1 0.008 0.0023 0.0029
Echinococcus granulosus protein kinase c iota type 0.0248 0.5654 0.7167
Onchocerca volvulus 0.0197 0.3935 0.5208
Echinococcus granulosus Diacylglycerol kinase theta 0.008 0.0023 0.0029
Loa Loa (eye worm) hypothetical protein 0.008 0.0023 0.0023
Schistosoma mansoni serine/threonine protein kinase 0.008 0.0023 0.0029
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0082 0.0105 0.0133
Loa Loa (eye worm) hypothetical protein 0.0277 0.661 0.661
Echinococcus granulosus raf serine:threonine protein kinase 0.008 0.0023 0.0029
Brugia malayi RhoGAP domain containing protein 0.008 0.0023 0.0029
Trichomonas vaginalis AGC family protein kinase 0.0086 0.0222 1
Echinococcus granulosus RNA directed DNA polymerase 0.0128 0.1624 0.2059
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0105 0.0133
Loa Loa (eye worm) hypothetical protein 0.0298 0.7326 0.7326
Trichomonas vaginalis AGC family protein kinase 0.0086 0.0222 1
Loa Loa (eye worm) hypothetical protein 0.0283 0.6832 0.6832
Echinococcus multilocularis raf serine:threonine protein kinase 0.008 0.0023 0.0029
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0294 0.7177 0.9097
Brugia malayi C1-like domain containing protein 0.0279 0.6691 0.8481
Echinococcus multilocularis protein kinase c iota type 0.0248 0.5654 0.7167
Brugia malayi protein kinase C II. 0.0315 0.789 1
Schistosoma mansoni atypical protein kinase C 0.0255 0.5873 0.7444
Trichomonas vaginalis AGC family protein kinase 0.0086 0.0222 1
Echinococcus multilocularis myotubularin protein 13 0.0087 0.0245 0.0311
Loa Loa (eye worm) hypothetical protein 0.0298 0.7326 0.7326
Brugia malayi RhoGAP domain containing protein 0.008 0.0023 0.0029
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0128 0.1624 0.2059
Schistosoma mansoni unc-13 (munc13) 0.0087 0.025 0.0317
Onchocerca volvulus 0.0283 0.6832 0.9302
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0087 0.025 0.0317
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.008 0.0023 0.0029
Echinococcus granulosus protein kinase c eta type 0.008 0.0023 0.0029
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0105 0.0133
Brugia malayi Pleckstrin Homology Domain 0.0087 0.0245 0.0311

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 nM Inhibition of Angiotensin II induced contractions in rabbit aortic rings ChEMBL. 8201597
IC50 (binding) = 0.4 nM Inhibition of Angiotensin II induced contractions in rabbit aortic rings ChEMBL. 8201597
IC50 (binding) = 1.4 nM Binding affinity against AT1 receptor of rat adrenal cortical membranes ChEMBL. 8201597
IC50 (binding) = 1.4 nM Binding affinity against AT1 receptor of rat adrenal cortical membranes ChEMBL. 8201597

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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