Detailed information for compound 111314

Basic information

Technical information
  • TDR Targets ID: 111314
  • Name: (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[ 4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethy l]pentanoic acid
  • MW: 455.591 | Formula: C29H33N3O2
  • H donors: 1 H acceptors: 4 LogP: 6.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H]([C@@H](c1ccccc1)c1ccc(cc1)Cn1c(CC)nc2c1nc(C)cc2C)C(=O)O
  • InChi: 1S/C29H33N3O2/c1-5-10-24(29(33)34)26(22-11-8-7-9-12-22)23-15-13-21(14-16-23)18-32-25(6-2)31-27-19(3)17-20(4)30-28(27)32/h7-9,11-17,24,26H,5-6,10,18H2,1-4H3,(H,33,34)/t24-,26-/m0/s1
  • InChiKey: CWSUXCKXSVUDKX-AHWVRZQESA-N  

Network

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Synonyms

  • (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenyl-methyl]pentanoic acid
  • (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethyl-3-imidazo[4,5-b]pyridinyl)methyl]phenyl]-phenylmethyl]pentanoic acid
  • (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenyl-methyl]valeric acid
  • (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[5,4-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]pentanoic acid
  • (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethyl-imidazo[5,4-b]pyridin-3-yl)methyl]phenyl]-phenyl-methyl]pentanoic acid
  • (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethyl-3-imidazo[5,4-b]pyridinyl)methyl]phenyl]-phenylmethyl]pentanoic acid
  • (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethyl-imidazo[5,4-b]pyridin-3-yl)methyl]phenyl]-phenyl-methyl]valeric 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
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor (AT-1) type-1   359 aa 344 aa 23.5 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 27.2 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 386 aa 24.4 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor (AT-1) type-1   359 aa 357 aa 20.4 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 305 aa 24.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 366 aa 19.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.7 %
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 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.9 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 308 aa 27.6 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 23.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 323 aa 25.7 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 365 aa 20.0 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 20.4 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 26.6 %
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 314 aa 25.2 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 24.0 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 346 aa 18.2 %
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 355 aa 23.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 24.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor (AT-1) type-1   359 aa 354 aa 20.6 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 309 aa 18.8 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor (AT-1) type-1   359 aa 295 aa 27.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 325 aa 20.9 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 292 aa 24.7 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0031 0.003
Onchocerca volvulus 0.0134 0.0501 0.5
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Schistosoma mansoni atypical protein kinase C 0.0018 0.0031 0.003
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0926 0.3693 0.3692
Leishmania major 0.2489 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Toxoplasma gondii fructose-bisphospatase I 0.0926 0.3693 0.3692
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2489 1 1
Echinococcus multilocularis protein kinase c iota type 0.0018 0.0031 0.003
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Toxoplasma gondii fructose-bisphospatase II 0.2489 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2489 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0031 0.003
Loa Loa (eye worm) hypothetical protein 0.0142 0.053 0.053
Echinococcus granulosus protein kinase c epsilon type 0.0018 0.0031 0.003
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2489 1 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.2489 1 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Entamoeba histolytica protein kinase, putative 0.001 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.0501 0.05
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0018 0.0031 0.003
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2489 1 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Entamoeba histolytica protein kinase, putative 0.001 0.0001 0.5
Trichomonas vaginalis AGC family protein kinase 0.001 0.0001 1
Echinococcus multilocularis protein kinase c epsilon type 0.0018 0.0031 0.003
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0031 0.003
Echinococcus granulosus Protein kinase C brain isozyme 0.0018 0.0031 0.003
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0926 0.3693 0.3692
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0018 0.0031 0.003
Brugia malayi protein kinase C II. 0.0018 0.0031 0.003
Entamoeba histolytica protein kinase, putative 0.001 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.0543 0.0542
Echinococcus granulosus fructose 16 bisphosphatase 1 0.2489 1 1
Echinococcus granulosus protein kinase c iota type 0.0018 0.0031 0.003
Loa Loa (eye worm) hypothetical protein 0.0134 0.0501 0.05
Entamoeba histolytica protein kinase, putative 0.001 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.0501 0.05
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.2489 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.083 uM Inhibitory concentration was evaluated by measuring displacement of [3H]-AII from rat liver Angiotensin II receptor, type 1 ChEMBL. 8667363
IC50 (binding) = 0.083 uM Inhibitory concentration was evaluated by measuring displacement of [3H]-AII from rat liver Angiotensin II receptor, type 1 ChEMBL. 8667363
Inhibition (functional) = 64 % In vivo inhibitory percentage of pressor response induced by exogenous submaxilmal dose of angiotensin -II (1 mg/kg) administered iv to pithed rats ChEMBL. 8667363
Inhibition (functional) = 73.8 % In vivo inhibitory percentage of pressor response induced by exogenous submaxilmal dose of angiotensin -II (3 mg/kg) administered iv to pithed rats ChEMBL. 8667363

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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