Compound Detail
CHEMBL28888
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CCC(NC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL28888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSOSWTSSQXUBFF-MDPVMXJCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
1.78
ALogP
6
HBA
5
HBD
170.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastricsin CHEMBL2152 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastricsin | Ki | = | 110.0 | nM | 6.96 | Inhibition of enzyme pepsin | 2566685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2566685 | 10.1021/jm00126a039 | Gastricsin | 1 |
Data from ChEMBL 36 via Core Engine