Compound Detail
CHEMBL34894
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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)NS(=O)(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL34894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGJKHQRFJGLJLV-VFFRCKCKSA-N |
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
709.0
MW (Da)
1.75
ALogP
10
HBA
6
HBD
196.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL2322 | IC50 | 9.49 | 8.095 | 0.3 | 2 |
| Renin CHEMBL286 | IC50 | 9.44 | 9.252 | 0.4 | 5 |
| Cathepsin D CHEMBL4106 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.32 | nM | 9.49 | Inhibitory activity against renin was determined | - |
| Renin | IC50 | = | 0.36 | nM | 9.44 | In vitro inhibition of monkey renin. | 1635057 |
| Renin | IC50 | = | 0.36 | nM | 9.44 | In vitro inhibitory activity against monkey plasma renin | - |
| Renin | IC50 | = | 0.37 | nM | 9.43 | Compound was evaluated for inhibition of plasma renin activity in monkey | 1635057 |
| Renin | IC50 | = | 0.57 | nM | 9.24 | Compound was evaluated for inhibition of plasma renin activity in human | 1635057 |
| Renin | IC50 | = | 1.96 | nM | 8.71 | Compound was evaluated for inhibition of plasma renin activity in dog | 1635057 |
| Renin | IC50 | = | 199.0 | nM | 6.7 | Compound was evaluated for inhibition of plasma renin activity in rat | 1635057 |
| Cathepsin D | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of Bovine Cathepsin D | 1635057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1635057 | 10.1021/jm00092a006 | Renin | 5 |
| - | 10.1016/S0960-894X(00)80672-1 | No relevant target | 3 |
| 1635057 | 10.1021/jm00092a006 | Monkey | 3 |
| 7739003 | 10.1021/jm00009a005 | ADMET | 2 |
| 7739003 | 10.1021/jm00009a005 | No relevant target | 1 |
| - | 10.1016/S0960-894X(00)80672-1 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(00)80672-1 | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Cathepsin D | 1 |
| 1635057 | 10.1021/jm00092a006 | Pepsin A | 1 |
| 1635057 | 10.1021/jm00092a006 | Chymotrypsin-C | 1 |
| 1635057 | 10.1021/jm00092a006 | Unchecked | 1 |
| - | 10.1016/S0960-894X(01)80557-6 | Renin | 1 |
Data from ChEMBL 36 via Core Engine