Compound Detail
CHEMBL4079260
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CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
Basic Information
| ChEMBL ID | CHEMBL4079260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCUWGYPJFIUZCG-DPZPEPSFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1741.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Plasma kallikrein CHEMBL4105792 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Kallikrein 1 CHEMBL4064 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 0.39 | nM | 9.41 | Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptid... | 29517911 |
| Plasma kallikrein | Ki | = | 11.0 | nM | 7.96 | Inhibition of recombinant Sprague-Dawley rat plasma kallikrein using fluorogenic... | 29517911 |
| Kallikrein 1 | Ki | = | 22.0 | nM | 7.66 | Inhibition of pig plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide ... | 29517911 |
| Unchecked | Ki | = | 84.0 | nM | 7.08 | Inhibition of rabbit plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC pepti... | 29517911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Unchecked | 3 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Plasma kallikrein | 3 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Kallikrein 1 | 1 |
Data from ChEMBL 36 via Core Engine