Compound Detail
CHEMBL4093698
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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](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c4ccccc24)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 | CHEMBL4093698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFQVKZPGCMLABB-SQNZOHODSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1688.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Plasma kallikrein CHEMBL4105792 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Kallikrein 1 CHEMBL4064 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 156.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 24.0 | hr | Homo sapiens |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 7.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 0.15 | nM | 9.82 | Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptid... | 29517911 |
| Plasma kallikrein | Ki | = | 2.0 | nM | 8.7 | Inhibition of recombinant Sprague-Dawley rat plasma kallikrein using fluorogenic... | 29517911 |
| Kallikrein 1 | Ki | = | 3.6 | nM | 8.44 | Inhibition of pig plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide ... | 29517911 |
| Unchecked | Ki | = | 10.0 | nM | 8.0 | 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 | Plasma | 9 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Unchecked | 3 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Plasma kallikrein | 3 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Rattus norvegicus | 2 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | ADMET | 1 |
| 29517911 | 10.1021/acs.jmedchem.7b01625 | Kallikrein 1 | 1 |
Data from ChEMBL 36 via Core Engine