Compound Detail
CHEMBL292677
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CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(Cc1c[nH]cn1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL292677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCGRSLFZYGRZGX-BDTNELKKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
777.9
MW (Da)
0.01
ALogP
10
HBA
8
HBD
252.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 4.29 | 4.29 | 51800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.23 | nM | 9.64 | Inhibition of monkey plasma renin | 2066966 |
| Cathepsin D | IC50 | = | 51800.0 | nM | 4.29 | Inhibitory concentration on Bovine Cathepsin D | 2066966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066966 | 10.1021/jm00111a002 | Renin | 1 |
| 2066966 | 10.1021/jm00111a002 | Cathepsin D | 1 |
| 2066966 | 10.1021/jm00111a002 | Monkey | 1 |
Data from ChEMBL 36 via Core Engine