Compound Detail
CHEMBL75248
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CC(C)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(c1ccccc1)C(O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL75248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCQYSIOBSMLSDT-ZAZRXKFBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
2.77
ALogP
6
HBA
5
HBD
154.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas.
Ki 1 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pepsin A CHEMBL2714 | Ki | 9.46 | 9.46 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pepsin A | Ki | = | 0.346 | nM | 9.46 | Compound was measured for the apparent inhibition constant at pepsin | 2067002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2067002 | 10.1021/jm00111a054 | Pepsin A | 2 |
Data from ChEMBL 36 via Core Engine