Detailed information for compound 504080
Basic information
Technical information
- TDR Targets ID: 504080
- Name: 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2 H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol e-4-carboxylic acid
- MW: 446.502 | Formula: C24H26N6O3
-
H donors: 3
H acceptors: 7
LogP: 3.31
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O)C(O)(C)C
- InChi: 1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)
- InChiKey: VTRAEEWXHOVJFV-UHFFFAOYSA-N
Network
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Synonyms
- 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
- 5-(1-hydroxy-1-methylethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-imidazolecarboxylic acid
- 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
- 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]imidazole-4-carboxylic acid
- olmesartan medoxomil
- olmesartan
- 144689-24-7
- MLS000759446
- SMR000466337
- 1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(1H-tetrazol-5-yl) (1,1'-biphenyl)-4-yl)methyl)-
- CS-866
- Olmesartan [USAN]
- RNH-6270
- Votum
- D05246
- Olmesartan (USAN)
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bos taurus | Angiotensin II type 1a (AT-1a) 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.5 | 0.5 |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | 0.1478 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.5 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.1478 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | Metabolic activation assessed as CYP2C9 activation-induced cytotoxicity in human HepG2 cells transfected with human AdCYP2C9 at MOI 10 for 2 days in presence of siNrf2 at 25 to 100 uM after 24 hrs by WST-8 assay | ChEMBL. | 21321060 | |
| Activity (ADMET) | Substrates of transporters of clinical importance in the absorption and disposition of drugs, OATP1B1 | ChEMBL. | 20190787 | |
| Activity (functional) | TP_TRANSPORTER: biliary excretion in EHBR rat | ChEMBL. | 16501004 | |
| Activity (functional) | TP_TRANSPORTER: transport in NTCP-transfected HEK-293 cells | ChEMBL. | 16501004 | |
| Activity (ADMET) | Substrates of transporters of clinical importance in the absorption and disposition of drugs, MRP2 | ChEMBL. | 20190787 | |
| Activity (ADMET) | Substrates of transporters of clinical importance in the absorption and disposition of drugs, OATP1B3 | ChEMBL. | 20190787 | |
| F (ADMET) | = 26 % | Oral bioavailability in human | ChEMBL. | 17870541 |
| F (ADMET) | = 26 % | Oral bioavailability in human | ChEMBL. | 17870541 |
| IC50 (binding) | = 7.7 nM | Displacement of radiolabeled angiotensin 2 from angiotensin AT1 receptor in bovine adrenal cortex membranes | ChEMBL. | 21071232 |
| IC50 (binding) | = 8.1 nM | In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex | ChEMBL. | 8568823 |
| IC50 (binding) | = 8.1 nM | In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex | ChEMBL. | 8568823 |
| IC50 (binding) | = 8.1 nM | Binding affinity to angiotensin AT1 receptor in bovine adrenal cortex membranes | ChEMBL. | 21071232 |
| IC50 (ADMET) | > 50 uM | Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method | ChEMBL. | 23033255 |
| ID50 (functional) | = 0.0079 mg kg-1 | In vivo inhibitory activity against angiotensin II induced pressor response in anesthetized normotensive rats | ChEMBL. | 8568823 |
| ID50 (functional) | = 0.0079 mg kg-1 | In vivo inhibitory activity against angiotensin II induced pressor response in anesthetized normotensive rats | ChEMBL. | 8568823 |
| Inhibition (ADMET) | Inhibition of human CYP2C19 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using 3-butyryl-7-methoxycoumarin as substrate after 30 mins | ChEMBL. | 22931300 | |
| Inhibition (ADMET) | Inhibition of human CYP1A2 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using ethoxyresorufin as substrate after 30 mins | ChEMBL. | 22931300 | |
| Inhibition (ADMET) | Inhibition of human CYP2D6 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using 4-methylaminoethyl-7-methoxycoumarin as substrate after 30 mins | ChEMBL. | 22931300 | |
| Inhibition (ADMET) | Inhibition of human CYP3A4 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using 7-benzyloxyquinoline as substrate after 30 mins | ChEMBL. | 22931300 | |
| Inhibition (ADMET) | Inhibition of human CYP3A4 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using diethoxyfluorescein as substrate after 30 mins | ChEMBL. | 22931300 | |
| Inhibition (ADMET) | Inhibition of human CYP2C9 assessed as ratio of IC50 in absence of NADPH to IC50 for presence of NADPH using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate after 30 mins | ChEMBL. | 22931300 | |
| Inhibition (ADMET) | < 10 % | Time dependent inhibition of CYP1A2 (unknown origin) at 100 uM by LC/MS system | ChEMBL. | 21467212 |
| Inhibition (ADMET) | < 10 % | Time dependent inhibition of CYP2B6 (unknown origin) at 100 uM by LC/MS system | ChEMBL. | 21467212 |
| Inhibition (ADMET) | < 10 % | Time dependent inhibition of CYP2C8 (unknown origin) at 100 uM by LC/MS system | ChEMBL. | 21467212 |
| Inhibition (ADMET) | < 10 % | Time dependent inhibition of CYP2C9 (unknown origin) at 100 uM by LC/MS system | ChEMBL. | 21467212 |
| Inhibition (ADMET) | < 10 % | Time dependent inhibition of CYP2C19 in human liver microsomes at 100 uM by LC/MS system | ChEMBL. | 21467212 |
| Inhibition (ADMET) | < 10 % | Time dependent inhibition of CYP2D6 (unknown origin) at 100 uM by LC/MS system | ChEMBL. | 21467212 |
| Inhibition (ADMET) | < 10 % | Time dependent inhibition of CYP3A4 (unknown origin) at 100 uM by LC/MS system | ChEMBL. | 21467212 |
| Inhibition (functional) | = 77 % | Inhibitory activity of the compound against AII-Induced Pressor response at 0.3 mg/Kg at 3 hour | ChEMBL. | 8568823 |
| Inhibition (functional) | = 78 % | Inhibitory activity of the compound against AII-Induced Pressor response at 0.3 mg/Kg at 6 hour | ChEMBL. | 8568823 |
| Inhibition (functional) | = 83 % | Inhibitory activity of the compound against AII-Induced Pressor response at 0.3 mg/Kg at 1 hr | ChEMBL. | 8568823 |
| Inhibition (functional) | = 93 % | Inhibitory activity of the compound against AII-Induced Pressor response at 1 mg/Kg at 6 hour | ChEMBL. | 8568823 |
| Inhibition (functional) | = 98 % | Inhibitory activity of the compound against AII-Induced Pressor response at 1 mg/Kg at 1 hr | ChEMBL. | 8568823 |
| Inhibition (functional) | = 98 % | Inhibitory activity of the compound against AII-Induced Pressor response at 1 mg/Kg at 3 hour | ChEMBL. | 8568823 |
| Km (functional) | = 42.6 uM | TP_TRANSPORTER: transport in OATP1B1-expressing oocytes | ChEMBL. | 16501004 |
| Km (functional) | = 71.8 uM | TP_TRANSPORTER: transport in OATP1B3-expressing oocytes | ChEMBL. | 16501004 |
| PB (ADMET) | = 3.4 pmol | Covalent binding in human liver microsomes measured per mg of protein using radiolabelled compound at 10 uM after 1 hr incubation by liquid scintillation counting | ChEMBL. | 21467212 |
| pD2 (functional) | = 9.9 | Antagonist activity at angiotensin AT1 receptor in guinea pig aorta assessed as reduction of angiotensin 2-induced contractile response | ChEMBL. | 21071232 |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | 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.
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
- Search by CAS
- ChEMBL: CHEMBL1516
- PubChem: 158781
Bibliographic References
8 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.