Compound Detail
CHEMBL299892
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CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL299892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJJUSDDGRAFRNF-WRVQWQNJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
876.1
MW (Da)
4.09
ALogP
10
HBA
8
HBD
250.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.89 | 8.87 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 1.3 | nM | 8.89 | Inhibition of renin | 3050088 |
| Renin | IC50 | = | 1.4 | nM | 8.85 | Concentration required for 50% inhibition of human plasma renin | 3050088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3050088 | 10.1021/jm00118a009 | No relevant target | 3 |
| 3050088 | 10.1021/jm00118a009 | Renin | 2 |
Data from ChEMBL 36 via Core Engine