Compound Detail
CHEMBL4524047
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CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[Li+].[Li+]
Basic Information
| ChEMBL ID | CHEMBL4524047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLCUYZYIRNPJGI-UHFFFAOYSA-L |
| Parent Compound | CHEMBL347703 |
| Active Moiety | CHEMBL347703 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
475.9
MW (Da)
4.75
ALogP
7
HBA
2
HBD
114.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor B CHEMBL263 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.12 | 7.93 | 7.6 | 2 |
| Type-2 angiotensin II receptor CHEMBL257 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor B | Ki | = | 0.8 | nM | 9.1 | Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- la... | - |
| Unchecked | Ki | = | 7.6 | nM | 8.12 | Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin AT1 receptor in r... | 21071232 |
| Unchecked | Ki | = | 18.4 | nM | 7.74 | Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin AT1 receptor in r... | 21071232 |
| Type-2 angiotensin II receptor | Ki | = | 6500.0 | nM | 5.19 | Receptor binding affinity for Angiotensin II receptor, type 2 determined | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81137-9 | Rattus norvegicus | 4 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Rattus norvegicus | 3 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Unchecked | 2 |
| - | 10.1016/S0960-894X(01)81137-9 | Type-1 angiotensin II receptor B | 1 |
| - | 10.1016/S0960-894X(01)81137-9 | Angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81137-9 | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81137-9 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine