Compound Detail
CHEMBL177904
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CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NC(CO)(CO)CO
Basic Information
| ChEMBL ID | CHEMBL177904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFRMVYLVKVUAHT-BXJXOLQHSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
943.2
MW (Da)
1.82
ALogP
12
HBA
9
HBD
275.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL2322 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | - |
| T1/2 | 0.3167 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.26 | nM | 9.59 | Tested in vitro for inhibitory activity against plasma renin in rat models | 2197413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2197413 | 10.1021/jm00170a036 | Renin | 3 |
| 2197413 | 10.1021/jm00170a036 | ADMET | 2 |
| 2197413 | 10.1021/jm00170a036 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine