Compound Detail
CHEMBL4779819
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CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL4779819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKILMTRXKCIESJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
6.21
ALogP
8
HBA
1
HBD
107.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL4607 | Ki | 8.18 | 8.18 | 6.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08667 | hr | Mus musculus |
| T1/2 | 0.08833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | Ki | = | 6.6 | nM | 8.18 | Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in... | 33309749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33309749 | 10.1016/j.bmc.2020.115859 | ADMET | 2 |
| 33309749 | 10.1016/j.bmc.2020.115859 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine