Compound Detail
CHEMBL87694
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CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=CC3N(C)C(=O)C2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL87694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZAPETFYSPSINT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.08
ALogP
5
HBA
1
HBD
88.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Type-1 angiotensin II receptor B CHEMBL263 | IC50 | 6.49 | 6.49 | 326.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 170.0 | nM | 6.77 | Inhibition of angiotensin II induced contraction in rabbit aortic strips after 1... | 15115399 |
| Type-1 angiotensin II receptor B | IC50 | = | 326.0 | nM | 6.49 | Binding affinity for rat angiotensin II receptor, type 1 | 15115399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115399 | 10.1021/jm031100t | Type-1 angiotensin II receptor B | 1 |
| 15115399 | 10.1021/jm031100t | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine