Compound Detail
CHEMBL3143429
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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)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL3143429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSHNYUJPQXDYKJ-NHONLLSNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
884.1
MW (Da)
4.76
ALogP
9
HBA
6
HBD
208.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 36.0 | nM | 7.44 | In vitro inhibition against human plasma renin. | 3546690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3546690 | 10.1021/jm00386a016 | Renin | 1 |
Data from ChEMBL 36 via Core Engine