Compound Detail
CHEMBL3142175
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CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL3142175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDCHJWDMWJTPIK-YABAZIRISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
773.0
MW (Da)
4.37
ALogP
8
HBA
6
HBD
187.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human plasma renin | 3531518 |
| Renin | IC50 | = | 24.0 | nM | 7.62 | In vitro inhibition against human plasma renin. | 3546690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3531518 | 10.1021/jm00160a049 | Renin | 1 |
| 3546690 | 10.1021/jm00386a016 | Renin | 1 |
Data from ChEMBL 36 via Core Engine