Compound Detail
CHEMBL308703
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CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL308703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVKNBWCRGBBTHM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
4.15
ALogP
9
HBA
2
HBD
128.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.38 | 8.38 | 4.2 | 2 |
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 4.2 | nM | 8.38 | In vitro binding affinity of compound against Angiotensin II receptor, type 1 | - |
| Type-1 angiotensin II receptor | IC50 | = | 4.2 | nM | 8.38 | Inhibition of Angiotensin II receptor, type 1 | 8576904 |
| Type-2 angiotensin II receptor | IC50 | = | 60.0 | nM | 7.22 | In vitro binding affinity of compound against angiotensin II AT-2 receptor | - |
| Type-2 angiotensin II receptor | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Angiotensin II receptor, type 2 | 8576904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80076-1 | Rattus norvegicus | 2 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(00)80076-1 | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(00)80076-1 | Type-1 angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Type-1 angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine