Compound Detail
CHEMBL2023124
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CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
Basic Information
| ChEMBL ID | CHEMBL2023124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNDYJPUJHZPECK-NHTMILBNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.1
MW (Da)
3.58
ALogP
6
HBA
3
HBD
101.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.77 | 8.2867 | 1.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-Hi... | 24900262 |
| Renin | IC50 | = | 6.2 | nM | 8.21 | Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His... | 24900262 |
| Renin | IC50 | = | 13.1 | nM | 7.88 | Inhibition of renin in human plasma assessed as formation of angiotensin1 produc... | 24900262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900262 | 10.1021/ml200137x | Renin | 3 |
| 24900262 | 10.1021/ml200137x | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine