Detailed information for compound 141184
Basic information
Technical information
- TDR Targets ID: 141184
- Name: 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyri din-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)q uinoline
- MW: 460.533 | Formula: C27H24N8
-
H donors: 1
H acceptors: 6
LogP: 5
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1nc2c(n1Cc1ccc(cc1)c1c(cnc3c1cccc3)c1nn[nH]n1)nc(cc2C)C
- InChi: 1S/C27H24N8/c1-4-23-30-25-16(2)13-17(3)29-27(25)35(23)15-18-9-11-19(12-10-18)24-20-7-5-6-8-22(20)28-14-21(24)26-31-33-34-32-26/h5-14H,4,15H2,1-3H3,(H,31,32,33,34)
- InChiKey: PAHUVVNSHGPBOR-UHFFFAOYSA-N
Network
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Synonyms
- 4-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)quinoline
- 4-[4-[(2-ethyl-5,7-dimethyl-3-imidazo[4,5-b]pyridinyl)methyl]phenyl]-3-(2H-tetrazol-5-yl)quinoline
- 4-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2H-1,2,3,4-tetrazol-5-yl)quinoline
- 4-[4-[(2-ethyl-5,7-dimethylimidazo[5,4-b]pyridin-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)quinoline
- 4-[4-[(2-ethyl-5,7-dimethyl-imidazo[5,4-b]pyridin-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)quinoline
- 4-[4-[(2-ethyl-5,7-dimethyl-3-imidazo[5,4-b]pyridinyl)methyl]phenyl]-3-(2H-tetrazol-5-yl)quinoline
- 4-[4-[(2-ethyl-5,7-dimethyl-imidazo[5,4-b]pyridin-3-yl)methyl]phenyl]-3-(2H-1,2,3,4-tetrazol-5-yl)quinoline
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Angiotensin II receptor (AT-1) type-1 | Starlite/ChEMBL | References |
| Oryctolagus cuniculus | Angiotensin II type 1a (AT-1a) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Type-1B angiotensin II receptor | Starlite/ChEMBL | References |
| 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0059 | 0.1553 | 0.6061 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0059 | 0.1553 | 0.6061 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Brugia malayi | Type I phosphodiesterase / nucleotide pyrophosphatase family protein | 0.007 | 0.2563 | 0.2563 |
| Trypanosoma cruzi | endonuclease G, putative | 0.0042 | 0 | 0.5 |
| Trypanosoma brucei | endonuclease G, putative | 0.0042 | 0 | 0.5 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.007 | 0.2563 | 0.2563 |
| Leishmania major | DNA/RNA non-specific endonuclease-like protein | 0.0042 | 0 | 0.5 |
| Toxoplasma gondii | DNA/RNA non-specific endonuclease | 0.0042 | 0 | 0.5 |
| Trypanosoma cruzi | DNA/RNA non-specific endonuclease protein-like, putative | 0.0042 | 0 | 0.5 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Trypanosoma brucei | endonuclease G, putative | 0.0042 | 0 | 0.5 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Leishmania major | endonuclease G, putative | 0.0042 | 0 | 0.5 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.007 | 0.2563 | 0.2563 |
| Trypanosoma brucei | endonuclease G, putative | 0.0042 | 0 | 0.5 |
| Trypanosoma cruzi | endonuclease G, putative | 0.0042 | 0 | 0.5 |
| Onchocerca volvulus | 0.0151 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.007 | 0.2563 | 0.1195 |
| Trypanosoma cruzi | DNA/RNA non-specific endonuclease protein-like, putative | 0.0042 | 0 | 0.5 |
| Loa Loa (eye worm) | thrombospondin type 1 domain-containing protein | 0.0151 | 1 | 1 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Echinococcus multilocularis | ectonucleotide | 0.0059 | 0.1553 | 0.6061 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.007 | 0.2563 | 0.2563 |
| Schistosoma mansoni | hypothetical protein | 0.0151 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.007 | 0.2563 | 0.1195 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.007 | 0.2563 | 0.2563 |
| Echinococcus granulosus | ectonucleotide | 0.0059 | 0.1553 | 0.6061 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.007 | 0.2563 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.007 | 0.2563 | 0.1195 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AUC (ADMET) | = 0.89 ug.hr/ml | AUC in Sprague-Dawley rat at 3 mg/kg, iv | ChEMBL. | 17064065 |
| AUC (ADMET) | = 0.89 ug.hr/ml | AUC in Sprague-Dawley rat at 3 mg/kg, iv | ChEMBL. | 18318468 |
| AUC (ADMET) | = 4.4 ug.hr/ml | AUC in Sprague-Dawley rat at 30 mg/kg, po | ChEMBL. | 17064065 |
| AUC (ADMET) | = 4.4 ug.hr/ml | AUC in Sprague-Dawley rat at 30 mg/kg, po | ChEMBL. | 18318468 |
| beta t1/2 (ADMET) | = 0.68 hr | Terminal half life in Sprague-Dawley rat at 3 mg/kg, iv | ChEMBL. | 17064065 |
| beta t1/2 (ADMET) | = 1 hr | Terminal half life in Sprague-Dawley rat at 30 mg/kg, po | ChEMBL. | 17064065 |
| Cmax (ADMET) | = 4.2 ug ml-1 | Cmax in Sprague-Dawley rat at 30 mg/kg, po | ChEMBL. | 17064065 |
| Cmax (ADMET) | = 4.2 ug ml-1 | Cmax in Sprague-Dawley rat at 30 mg/kg, po | ChEMBL. | 18318468 |
| F (ADMET) | = 49 % | Oral bioavailability in Sprague-Dawley rat at 30 mg/kg, po | ChEMBL. | 17064065 |
| F (ADMET) | = 49 % | Oral bioavailability in Sprague-Dawley rat at 30 mg/kg | ChEMBL. | 18318468 |
| IC50 (functional) | = 2 nM | Inhibition of angiotensin II induced contraction in rabbit aortic strips after 120 minutes contact with the compound | ChEMBL. | 15115399 |
| IC50 (functional) | = 4 nM | Inhibition of angiotensin II induced contraction in rabbit aortic strips after 60 minutes contact with the compound | ChEMBL. | 15115399 |
| IC50 (binding) | = 6.9 nM | Binding affinity for rat angiotensin II receptor, type 1 | ChEMBL. | 15115399 |
| IC50 (binding) | = 6.9 nM | Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in rat hepatic membrane | ChEMBL. | 17064065 |
| IC50 (binding) | = 6.9 nM | Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane | ChEMBL. | 18318468 |
| IC50 (binding) | = 6.9 nM | Binding affinity for rat angiotensin II receptor, type 1 | ChEMBL. | 15115399 |
| IC50 (binding) | = 6.9 nM | Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in rat hepatic membrane | ChEMBL. | 17064065 |
| IC50 (binding) | = 6.9 nM | Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic membrane | ChEMBL. | 18318468 |
| IC50 (functional) | = 8.9 nM | Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced rabit aortic strip contraction | ChEMBL. | 17064065 |
| IC50 (functional) | = 8.9 nM | Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced rabit aortic strip contraction | ChEMBL. | 17064065 |
| Papp (ADMET) | = 0.1 ucm/s | Apparent permeability from apical to basolateral side of Caco2 cell | ChEMBL. | 17064065 |
| Papp (ADMET) | = 0.1 ucm/s | Apparent permeability from apical to basolateral side of Caco2 cell | ChEMBL. | 17064065 |
| permeability (ADMET) | = 0.1 10^-6 cm/s | Permeability from apical to basolateral side of human Caco2 cell membrane | ChEMBL. | 18318468 |
| permeability (ADMET) | = 0.1 10^-6 cm/s | Permeability from apical to basolateral side of human Caco2 cell membrane | ChEMBL. | 18318468 |
| t1/2 (ADMET) | = 0.68 hr | Half life in Sprague-Dawley rat at 3 mg/kg, iv | ChEMBL. | 18318468 |
| t1/2 (ADMET) | = 1 hr | Half life in Sprague-Dawley rat at 30 mg/kg, po | ChEMBL. | 18318468 |
| Tmax (ADMET) | = 0.5 hr | Tmax in Sprague-Dawley rat at 30 mg/kg, po | ChEMBL. | 17064065 |
| Tmax (ADMET) | = 0.5 hr | Tmax in Sprague-Dawley rat at 30 mg/kg, po | 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.
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
- ChEMBL: CHEMBL86247
- PubChem: 10344235
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.