Compound Detail
CHEMBL4586444
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4586444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSKAMAUHJHZMQX-ZFVVFXQTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1564.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsin CHEMBL4523987 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Chymase CHEMBL4068 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 8.09 | 8.09 | 8.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsin | Ki | = | 0.88 | nM | 9.06 | Inhibition of human chymotrypsin using Suc-AAPF-MCA as substrate at pH 8 and 298... | 31855419 |
| Chymase | Ki | = | 5.7 | nM | 8.24 | Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells ... | 31855419 |
| Cathepsin G | Ki | = | 8.2 | nM | 8.09 | Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 29... | 31855419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31855419 | 10.1021/acs.jmedchem.9b01811 | Chymase | 1 |
| 31855419 | 10.1021/acs.jmedchem.9b01811 | Cathepsin G | 1 |
| 31855419 | 10.1021/acs.jmedchem.9b01811 | Chymotrypsin | 1 |
Data from ChEMBL 36 via Core Engine