Compound Detail
CHEMBL4167071
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)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 | CHEMBL4167071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNKMNASYNTZEBV-HLVNXAMPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1651.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Trypsin-3 CHEMBL4551 | Ki | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 0.17 | nM | 9.77 | Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every ... | 29936356 |
| Serine protease 1 | Ki | = | 1.9 | nM | 8.72 | Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured eve... | 29936356 |
| Trypsin-3 | Ki | = | 28.0 | nM | 7.55 | Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as subst... | 29936356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29936356 | 10.1016/j.ejmech.2018.06.029 | Serine protease 1 | 4 |
| 29936356 | 10.1016/j.ejmech.2018.06.029 | Trypsin-3 | 2 |
Data from ChEMBL 36 via Core Engine