Compound Detail
CHEMBL80181
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CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC=C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL80181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFFHBBMKANUZAX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
5.74
ALogP
8
HBA
2
HBD
127.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 1.8 | nM | 8.74 | Specific binding inhibition of [125I]AII to Angiotensin II receptor, type 1 in r... | 7608902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7608902 | 10.1021/jm00013a013 | Angiotensin II receptor (AT-1) type-1 | 1 |
Data from ChEMBL 36 via Core Engine