Compound Detail
CHEMBL169533
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CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL169533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQUMTPGNPJBXDI-NZCHPWFOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
700.9
MW (Da)
0.55
ALogP
9
HBA
9
HBD
249.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pepsin A CHEMBL2714 | Ki | 10.34 | 10.34 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pepsin A | Ki | = | 0.046 | nM | 10.34 | Inhibitory activity against aspartyl protease pepsin | 15012981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012981 | 10.1016/j.bmcl.2003.12.030 | Pepsin A | 1 |
Data from ChEMBL 36 via Core Engine