Compound Detail
CHEMBL131747
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O=C(CC(CCc1ccccc1)NC(=O)c1ccccc1)OC(=O)CC(CCc1ccccc1)NC(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL131747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLAQRURMKQJURT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
5.70
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen B CHEMBL4796 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cathepsin G CHEMBL4071 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen B | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT) | 10091694 |
| Cathepsin G | IC50 | = | 21000.0 | nM | 4.68 | Inhibitory activity against human leukocyte cathepsin G (h-CG) | 10091694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Chymase | 1 |
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Chymotrypsinogen B | 1 |
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Cathepsin G | 1 |
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Chymotrypsin-like elastase family member 2A | 1 |
| 10091694 | 10.1016/s0960-894x(99)00012-8 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine