Compound Detail
CHEMBL60610
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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]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL60610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFJFFIIAHYRMCJ-STVCLKQXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
721.0
MW (Da)
1.98
ALogP
10
HBA
5
HBD
187.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.57 | 8.57 | 2.7 | 2 |
| Cathepsin D CHEMBL4106 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 2.7 | nM | 8.57 | In vitro inhibition of monkey renin. | 1635057 |
| Renin | IC50 | = | 2.71 | nM | 8.57 | In vitro inhibitory activity against monkey plasma renin | - |
| Cathepsin D | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of Bovine Cathepsin D | 1635057 |
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 |
| - | 10.1016/S0960-894X(01)80557-6 | Renin | 1 |
Data from ChEMBL 36 via Core Engine