Compound Detail
CHEMBL320712
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CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL320712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSQSBKNKTFHCCN-QBHOUYDASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
5.72
ALogP
5
HBA
2
HBD
108.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen B CHEMBL3063 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen B | IC50 | = | 73000.0 | nM | 4.14 | In vitro inhibition of bovine alpha chymotrypsin. | 9925737 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9925737 | 10.1021/jm980562h | Chymotrypsinogen B | 1 |
| 9925737 | 10.1021/jm980562h | Trypsin II | 1 |
| 9925737 | 10.1021/jm980562h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine