Compound Detail
CHEMBL300442
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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)NC(C)C(O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL300442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSHOHCPWQBYETG-RCSGAXFDSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
806.0
MW (Da)
3.62
ALogP
9
HBA
8
HBD
223.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.44
IC50 2 meas. best 6.75
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | Ki | = | 36.0 | nM | 7.44 | Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... | 3309316 |
| Renin | Ki | = | 67.0 | nM | 7.17 | Inhibition of purified human kidney renin, fluorometric assay using a synthetic ... | 3309316 |
| Renin | IC50 | = | 178.0 | nM | 6.75 | Inhibition of human plasma renin at 10e-9 M concentration | 3309316 |
| Renin | Ki | = | 220.0 | nM | 6.66 | Inhibition of purified human kidney renin, radioimmunoassay using the natural su... | 3309316 |
| Renin | IC50 | = | 480.0 | nM | 6.32 | Inhibition of hog kidney renin at 10e-9 M concentration | 3309316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3309316 | 10.1021/jm00393a029 | Renin | 5 |
Data from ChEMBL 36 via Core Engine