Compound Detail
CHEMBL216747
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CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)n(C)c(=O)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL216747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUTPXLIURPXEIR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
4.88
ALogP
6
HBA
1
HBD
90.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 630.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | - | ng.hr.mL-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.22 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 4.6 | nM | 8.34 | Antagonist activity against AT1 receptor assessed as inhibition of Ang2-induced ... | 17064065 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 5.2 | nM | 8.28 | Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in rat hepatic membrane | 17064065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064065 | 10.1021/jm0603163 | Rattus norvegicus | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine