Compound Detail
CHEMBL320750
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL320750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQDNXZJOQLJUEY-NQCNTLBGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.63
ALogP
5
HBA
2
HBD
108.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen B CHEMBL3063 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen B | IC50 | = | 2200.0 | nM | 5.66 | In vitro inhibition of bovine alpha chymotrypsin. | 9925737 |
| Serine protease 1 | IC50 | = | 60000.0 | nM | 4.22 | Compound was tested by chromogenic assay for the inhibition of serine proteases ... | 9925737 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9925737 | 10.1021/jm980562h | Chymotrypsinogen B | 1 |
| 9925737 | 10.1021/jm980562h | Serine protease 1 | 1 |
| 9925737 | 10.1021/jm980562h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine