Compound Detail
CHEMBL301129
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CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL301129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNZRYJNQFXMDNY-DMCQDZEQSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
796.4
MW (Da)
4.36
ALogP
8
HBA
7
HBD
203.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.3
IC50 2 meas. best 8.3
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 5.0 | nM | 8.3 | Inhibition of hog kidney renin at 10e-9 M concentration | 3309316 |
| Renin | Ki | = | 50.0 | nM | 7.3 | Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... | 3309316 |
| Renin | IC50 | = | 81.0 | nM | 7.09 | Inhibition of human plasma renin at 10e-9 M concentration | 3309316 |
| Renin | Ki | = | 240.0 | nM | 6.62 | Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... | 3309316 |
| Renin | Ki | = | 280.0 | nM | 6.55 | Inhibition of purified human kidney renin, radioimmunoassay using the natural su... | 3309316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3309316 | 10.1021/jm00393a029 | Renin | 5 |
Data from ChEMBL 36 via Core Engine