Compound Detail
CHEMBL91113
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CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL91113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJQYBWYBOYYDFK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
4.92
ALogP
5
HBA
1
HBD
103.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Angiotensin II receptor CHEMBL2094256 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | Ki | = | 10.0 | nM | 8.0 | Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5 | 10893306 |
| Angiotensin II receptor | IC50 | = | 12.0 | nM | 7.92 | In vitro antagonist activity, Inhibition of angiotensin II (50 nM) mediated incr... | 10893306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893306 | 10.1021/jm9904147 | Type-1 angiotensin II receptor | 1 |
| 10893306 | 10.1021/jm9904147 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine