Compound Detail
CHEMBL87389
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CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL87389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGQTXDXVVKCELD-STVCLKQXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
723.0
MW (Da)
2.14
ALogP
10
HBA
6
HBD
196.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 6.08 | 6.08 | 834.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 4.1 | nM | 8.39 | In vitro inhibition of monkey renin. | 1635057 |
| Cathepsin D | IC50 | = | 834.0 | nM | 6.08 | 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