Compound Detail
CHEMBL69246
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CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@@H](C)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL69246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMNGXYDMBZROEM-DVECYGJZSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
427.6
MW (Da)
5.51
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Kd 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 7.31 | 7.31 | 49.0 | 1 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 6.75 | 6.57 | 180.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 48.98 | nM | 7.31 | Antagonism against A-2 induced contraction of aortic rings from rabbit. | 8667363 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 180.0 | nM | 6.75 | Inhibitory concentration was evaluated by measuring displacement of [3H]AII from... | 8667363 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 250.0 | nM | 6.6 | Inhibitory concentration was evaluated by measuring displacement of [3H]AII from... | 8667363 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 440.0 | nM | 6.36 | Inhibitory concentration was evaluated by measuring displacement of [3H]AII from... | 8667363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8667363 | 10.1021/jm9508853 | Angiotensin II receptor (AT-1) type-1 | 3 |
| 8667363 | 10.1021/jm9508853 | Rattus norvegicus | 3 |
| 8667363 | 10.1021/jm9508853 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine