Compound Detail
CHEMBL54655
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CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL54655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAADIKGQWZKEMI-KWHXNPDLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
850.1
MW (Da)
2.96
ALogP
10
HBA
8
HBD
263.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 20.0 | nM | 7.7 | 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