Compound Detail
CHEMBL123562
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CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1ccc(CC)cc1
Basic Information
| ChEMBL ID | CHEMBL123562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHGJGBPETSTFGA-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
7.33
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 6.62 | 6.62 | 240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 19.0 | nM | 7.72 | Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, ... | 8246245 |
| Type-1 angiotensin II receptor | IC50 | = | 19.0 | nM | 7.72 | Inhibition of Angiotensin II receptor, type 1 | 8576904 |
| Type-2 angiotensin II receptor | IC50 | = | 240.0 | nM | 6.62 | Displacement of [1251][Sar1,IIe8]AII from rat midbrain angiotensin II (AT2) rece... | 8246245 |
| Type-2 angiotensin II receptor | IC50 | = | 240.0 | nM | 6.62 | Inhibitory activity at Angiotensin II type 2 receptor. | 8576904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8246245 | 10.1021/jm00075a033 | Type-1 angiotensin II receptor | 1 |
| 8246245 | 10.1021/jm00075a033 | Type-2 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