Compound Detail
CHEMBL4874867
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CCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4874867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVBRMUSUELCGNA-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
5.87
ALogP
5
HBA
2
HBD
82.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.87
Ki 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | Ki | 7.12 | 7.12 | 75.0 | 2 |
| Plasma kallikrein CHEMBL2000 | IC50 | 6.87 | 6.38 | 134.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | Ki | = | 75.0 | nM | 7.12 | Plasma Kallikrein Activity Assay: The effect of compounds of the invention on hu... | - |
| Plasma kallikrein | Ki | = | 75.0 | nM | 7.12 | Plasma kallikrein Activity Assay: The effect of compounds of the invention on hu... | - |
| Plasma kallikrein | IC50 | = | 134.0 | nM | 6.87 | Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as... | 34436898 |
| Plasma kallikrein | IC50 | = | 1280.0 | nM | 5.89 | Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as subs... | 34436898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Plasma kallikrein | 2 |
Data from ChEMBL 36 via Core Engine