Compound Detail
CHEMBL2052021
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CC(=O)O.CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2052021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGDILOYEDSEMIJ-MIWMOQLASA-N |
| Parent Compound | CHEMBL2079037 |
| Active Moiety | CHEMBL2079037 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
945.2
MW (Da)
4.87
ALogP
10
HBA
9
HBD
267.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.52
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.03 | nM | 10.52 | Compound was tested for its inhibitory activity against dog plasma renin | - |
| Renin | IC50 | = | 3.0 | nM | 8.52 | Compound was tested for its inhibitory activity against Rat plasma renin | - |
| Renin | IC50 | = | 20.0 | nM | 7.7 | Compound was tested for its inhibitory activity against human plasma renin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80160-8 | Renin | 3 |
| - | 10.1016/S0960-894X(01)80160-8 | Canis familiaris | 2 |
| - | 10.1016/S0960-894X(01)80160-8 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine