Compound Detail
CHEMBL72555
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CCCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL72555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSTGMGZXIKRTIF-AEDUHMMZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
2.59
ALogP
6
HBA
5
HBD
154.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pepsin A CHEMBL2714 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pepsin A | IC50 | = | 10.0 | nM | 8.0 | Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin. | 2067002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2067002 | 10.1021/jm00111a054 | Pepsin A | 2 |
Data from ChEMBL 36 via Core Engine