Compound Detail
CHEMBL47177
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCc1nc2ccc([C@]3(C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL47177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAZOKMBAJGOCHB-HPMVVLTCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
5.65
ALogP
8
HBA
1
HBD
101.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 10.9
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094256 | Kd | 10.9 | 10.9 | 0.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | Kd | 10.9 | 10.9 | 0.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL3374 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | Kd | = | 0.01259 | nM | 10.9 | Inhibition of angiotensin II-induced contractions in rabbit aorta in vitro. | 8576904 |
| Type-1 angiotensin II receptor | Kd | = | 0.01259 | nM | 10.9 | Antagonist activity at angiotensin AT1 receptor | 21071232 |
| Type-1 angiotensin II receptor | IC50 | = | 27.0 | nM | 7.57 | In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80365-0 | Rattus norvegicus | 10 |
| 8576904 | 10.1021/jm9504722 | Angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(00)80365-0 | Type-1 angiotensin II receptor | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Type-1 angiotensin II receptor | 1 |
| 29656203 | 10.1016/j.ejmech.2018.03.076 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine