Compound Detail
CHEMBL2024249
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COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)CC2CCCCC2)C1
Basic Information
| ChEMBL ID | CHEMBL2024249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGZMQYLGIALXSF-VHSZZVNMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.1
MW (Da)
5.20
ALogP
4
HBA
3
HBD
87.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.57 | 8.4633 | 0.3 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.54 | 5.54 | 2910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.27 | nM | 9.57 | Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-Hi... | 24900262 |
| Renin | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His... | 24900262 |
| Renin | IC50 | = | 69.0 | nM | 7.16 | Inhibition of renin in human plasma assessed as formation of angiotensin1 produc... | 24900262 |
| Cytochrome P450 3A4 | IC50 | = | 2910.0 | nM | 5.54 | Inhibition of CYP3A4 using testosterone as substrate in human liver microsome fo... | 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