Compound Detail
CHEMBL420417
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CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL420417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNCJMPPTISDLKZ-MYHRABSESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
659.9
MW (Da)
4.11
ALogP
9
HBA
6
HBD
175.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.63 | 8.63 | 2.3 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 6.12 | 6.12 | 763.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 2.34 | nM | 8.63 | In vitro inhibition of monkey renin. | 1635057 |
| Cathepsin D | IC50 | = | 763.0 | nM | 6.12 | Inhibition of Bovine Cathepsin D | 1635057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1635057 | 10.1021/jm00092a006 | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Cathepsin D | 1 |
| 1635057 | 10.1021/jm00092a006 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine