Compound Detail
CHEMBL52929
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CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CSC(C)(C)C)Cc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL52929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBTPJQPPELSJKJ-CTIORQKZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
698.0
MW (Da)
6.22
ALogP
6
HBA
5
HBD
136.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 4.0 | nM | 8.4 | In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with an... | 3137345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3137345 | 10.1021/jm00117a027 | Renin | 1 |
Data from ChEMBL 36 via Core Engine