Compound Detail
CHEMBL317280
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CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL317280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVKUVJQHSALMJM-SSBFDGESSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
897.1
MW (Da)
1.68
ALogP
9
HBA
9
HBD
273.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 1.6 | nM | 8.8 | In vitro inhibitory activity against human plasma renin | 3275777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3275777 | 10.1021/jm00396a006 | Renin | 1 |
Data from ChEMBL 36 via Core Engine