Compound Detail
CHEMBL405227
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Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
Basic Information
| ChEMBL ID | CHEMBL405227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VALJKRUIJYUEIF-DTXPUJKBSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
827.0
MW (Da)
0.64
ALogP
12
HBA
5
HBD
214.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.3 | 9.3 | 0.5 | 2 |
| Cathepsin D CHEMBL4106 | IC50 | 5.43 | 5.43 | 3696.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.5 | nM | 9.3 | In vitro inhibition of monkey renin. | 1635057 |
| Renin | IC50 | = | 0.5 | nM | 9.3 | The concentration producing 50% inhibition of renin activity in monkey plasma wa... | 1732531 |
| Cathepsin D | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of Bovine Cathepsin D | 1635057 |
| Cathepsin D | IC50 | = | 3696.0 | nM | 5.43 | Inhibitory activity against bovine Cathepsin D | 1732531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1635057 | 10.1021/jm00092a006 | Monkey | 3 |
| 1635057 | 10.1021/jm00092a006 | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Cathepsin D | 1 |
| 1635057 | 10.1021/jm00092a006 | Unchecked | 1 |
| 1732531 | 10.1021/jm00079a001 | Renin | 1 |
| 1732531 | 10.1021/jm00079a001 | Cathepsin D | 1 |
| 1732531 | 10.1021/jm00079a001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine