Compound Detail
CHEMBL2048564
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COCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2048564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCWGAQXMRKCPOK-RKSJUUMDSA-N |
| Parent Compound | CHEMBL2079464 |
| Active Moiety | CHEMBL2079464 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
577.8
MW (Da)
1.51
ALogP
8
HBA
4
HBD
160.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human purified renin | 22726934 |
| Renin | IC50 | = | 5.3 | nM | 8.28 | Inhibition of renin in cynomolgus monkey plasma | 22726934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22726934 | 10.1016/j.bmcl.2012.05.092 | Renin | 2 |
Data from ChEMBL 36 via Core Engine