Compound Detail
CHEMBL335778
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CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL335778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCEHLKHQOXLRJB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.79
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 0.21 | nM | 9.68 | In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta | 7990105 |
| Type-2 angiotensin II receptor | IC50 | = | 1800.0 | nM | 5.75 | In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain | 7990105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7990105 | 10.1021/jm00050a002 | Rattus norvegicus | 2 |
| 7990105 | 10.1021/jm00050a002 | Type-1 angiotensin II receptor | 1 |
| 7990105 | 10.1021/jm00050a002 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine