Compound Detail
CHEMBL337086
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CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2c(Cl)ccc(Cl)c2C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL337086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYDDCASXOCGRQH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.4
MW (Da)
6.31
ALogP
6
HBA
1
HBD
90.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.1 | 9.1 | 0.8 | 2 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 0.8 | nM | 9.1 | In vitro antagonist activity against angiotensin II receptor type 1 in rabbit ao... | 8277505 |
| Type-1 angiotensin II receptor | IC50 | = | 0.8 | nM | 9.1 | Binding affinity to angiotensin AT1 receptor in rabbit aortic rings | 21071232 |
| Type-2 angiotensin II receptor | IC50 | = | 2700.0 | nM | 5.57 | In vitro antagonist activity against angiotensin II receptor type 2 in rat midbr... | 8277505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277505 | 10.1021/jm00078a013 | Type-1 angiotensin II receptor | 1 |
| 8277505 | 10.1021/jm00078a013 | Type-2 angiotensin II receptor | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine