Compound Detail
CHEMBL86247
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Basic Information
| ChEMBL ID | CHEMBL86247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAHUVVNSHGPBOR-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
14
PK Parameters
10
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
5.05
ALogP
7
HBA
1
HBD
98.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 8.7 | 8.55 | 2.0 | 2 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Type-1 angiotensin II receptor B CHEMBL263 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Type-1 angiotensin II receptor A CHEMBL329 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 890.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4400.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 890.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4400.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 9119.53 | nM | Rattus norvegicus |
| Cmax | 9119.53 | nM | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| T1/2 | 0.68 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 0.68 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.4 | nM | 9.4 | Binding affinity to angiotensin AT1 receptor in rat liver membranes | 21071232 |
| Oryctolagus cuniculus | IC50 | = | 2.0 | nM | 8.7 | Inhibition of angiotensin II induced contraction in rabbit aortic strips after 1... | 15115399 |
| Oryctolagus cuniculus | IC50 | = | 4.0 | nM | 8.4 | Inhibition of angiotensin II induced contraction in rabbit aortic strips after 6... | 15115399 |
| Type-1 angiotensin II receptor B | IC50 | = | 6.9 | nM | 8.16 | Binding affinity for rat angiotensin II receptor, type 1 | 15115399 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 6.9 | nM | 8.16 | Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in rat hepatic membrane | 17064065 |
| Type-1 angiotensin II receptor A | IC50 | = | 6.9 | nM | 8.16 | Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic mem... | 18318468 |
| Type-1 angiotensin II receptor | IC50 | = | 8.9 | nM | 8.05 | Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced ... | 17064065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064065 | 10.1021/jm0603163 | Rattus norvegicus | 7 |
| 18318468 | 10.1021/jm7011563 | Rattus norvegicus | 7 |
| 15115399 | 10.1021/jm031100t | Oryctolagus cuniculus | 2 |
| 15115399 | 10.1021/jm031100t | Type-1 angiotensin II receptor B | 1 |
| 17064065 | 10.1021/jm0603163 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 17064065 | 10.1021/jm0603163 | Type-1 angiotensin II receptor | 1 |
| 17064065 | 10.1021/jm0603163 | Caco-2 | 1 |
| 18318468 | 10.1021/jm7011563 | Type-1 angiotensin II receptor A | 1 |
| 18318468 | 10.1021/jm7011563 | Caco-2 | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine