Compound Detail
CHEMBL130006
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COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL130006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVAHUQQSETWKRH-ZULIPRJHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
-0.59
ALogP
9
HBA
3
HBD
177.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen B CHEMBL4796 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 6.7 | 5.93 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen B | Ki | = | 79.0 | nM | 7.1 | Binding affinity against alpha-chymotrypsin | 2296031 |
| Cathepsin G | Ki | = | 200.0 | nM | 6.7 | Binding affinity against rat Cathepsin G | 2296031 |
| Cathepsin G | Ki | = | 7000.0 | nM | 5.16 | Binding affinity against human Cathepsin G | 2296031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2296031 | 10.1021/jm00163a063 | Cathepsin G | 2 |
| 2296031 | 10.1021/jm00163a063 | Chymotrypsin-like elastase family member 1 | 1 |
| 2296031 | 10.1021/jm00163a063 | Chymotrypsinogen B | 1 |
Data from ChEMBL 36 via Core Engine