Compound Detail
CHEMBL294558
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COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
Basic Information
| ChEMBL ID | CHEMBL294558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEKGGRXXFXFZAV-SANMLTNESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.42
ALogP
5
HBA
1
HBD
84.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 8.0 | 7.5267 | 10.0 | 3 |
| Angiotensin II receptor CHEMBL2094112 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | IC50 | = | 10.0 | nM | 8.0 | Binding affinity towards angiotensin II AT2 receptor subtype was determined usin... | 8258820 |
| Type-2 angiotensin II receptor | IC50 | = | 38.0 | nM | 7.42 | Compound was evaluated for inhibition of Angiotensin II receptor, type 2 in rat ... | - |
| Angiotensin II receptor | IC50 | = | 70.0 | nM | 7.16 | Binding affinity against Angiotensin II receptor, from rat adrenal gland | 1956044 |
| Type-2 angiotensin II receptor | IC50 | = | 70.0 | nM | 7.16 | Inhibitory activity at Angiotensin II type 2 receptor. | 8576904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258820 | 10.1021/jm00077a001 | Type-2 angiotensin II receptor | 1 |
| 1956044 | 10.1021/jm00115a014 | Angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81007-6 | Type-2 angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 8576904 | 10.1021/jm9504722 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine