Compound Detail
CHEMBL4081142
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CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4081142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKLYQHVHVVAWTL-DDBJZMQKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1490.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin G CHEMBL4071 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Chymase CHEMBL3168 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| Kallikrein-7 CHEMBL2443 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Neutrophil elastase CHEMBL248 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin G | Ki | = | 1.7 | nM | 8.77 | Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins | 28045523 |
| Chymase | Ki | = | 7.7 | nM | 8.11 | Inhibition of rat mast cell chymase using Suc-AAPF-pNA as substrate after 30 min... | 28045523 |
| Kallikrein-7 | Ki | = | 130.0 | nM | 6.89 | Inhibition of recombinant KLK7 (unknown origin) expressed in zymogen form in Pic... | 28045523 |
| Unchecked | Ki | = | 140.0 | nM | 6.85 | Inhibition of bovine chymotrypsin using Suc(OMe)-AAPV-MCA as substrate after 30 ... | 28045523 |
| Neutrophil elastase | Ki | = | 8900.0 | nM | 5.05 | Inhibition of human neutrophil elastase using Suc(OMe)-AAPV-pNA as substrate aft... | 28045523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28045523 | 10.1021/acs.jmedchem.6b01509 | Unchecked | 6 |
| 28045523 | 10.1021/acs.jmedchem.6b01509 | Myeloblastin | 2 |
| 28045523 | 10.1021/acs.jmedchem.6b01509 | Cathepsin G | 1 |
| 28045523 | 10.1021/acs.jmedchem.6b01509 | Neutrophil elastase | 1 |
| 28045523 | 10.1021/acs.jmedchem.6b01509 | Kallikrein-7 | 1 |
| 28045523 | 10.1021/acs.jmedchem.6b01509 | Chymase | 1 |
Data from ChEMBL 36 via Core Engine