Compound Detail
CHEMBL431751
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COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL431751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLTLARBMGKAORP-HVUBRIRVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
-1.85
ALogP
11
HBA
5
HBD
204.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 130.0 | nM | 6.89 | Inhibitory concentration against human renin | 2066966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066966 | 10.1021/jm00111a002 | Monkey | 2 |
| 2066966 | 10.1021/jm00111a002 | Renin | 1 |
| 2066966 | 10.1021/jm00111a002 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine