Compound Detail
CHEMBL4075544
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CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4075544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXVQAILPCKZLEI-OFFIONHRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
2062.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL4105792 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 0.4 | nM | 9.4 | Inhibition of recombinant Sprague-Dawley rat plasma kallikrein using fluorogenic... | 29517911 |
| Plasma kallikrein | Ki | = | 2.3 | nM | 8.64 | Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptid... | 29517911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Plasma kallikrein | 2 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | No relevant target | 1 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine