Compound Detail
CHEMBL155661
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CCCCc1nnc(SCc2cccc(C(=O)O)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL155661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEWYRKQVLOPFOM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
5.61
ALogP
7
HBA
3
HBD
134.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 7.82 | 7.82 | 15.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 15.0 | nM | 7.82 | Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II recepto... | 8496939 |
| Type-1 angiotensin II receptor | IC50 | = | 15.0 | nM | 7.82 | Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8496939 | 10.1021/jm00057a009 | Type-1 angiotensin II receptor | 1 |
| - | 10.1007/s00044-011-9756-4 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine