Compound Detail
CHEMBL4872758
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N#Cc1ccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4872758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLPWOIBPISJWCH-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
5.70
ALogP
6
HBA
3
HBD
108.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.6
IC50 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasma kallikrein CHEMBL2000 | IC50 | 8.14 | 7.93 | 7.2 | 2 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.6 | 7.6 | 25.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasma kallikrein | IC50 | = | 7.2 | nM | 8.14 | Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as... | 34436898 |
| Plasma kallikrein | IC50 | = | 19.0 | nM | 7.72 | Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as subs... | 34436898 |
| Plasma kallikrein | Ki | = | 25.1 | nM | 7.6 | Plasma Kallikrein Activity Assay: The effect of compounds of the invention on hu... | - |
| Plasma kallikrein | Ki | = | 25.1 | nM | 7.6 | Plasma Kallikrein Activity Assay: Plasma kallikrein activity assay. The effect o... | - |
| Plasma kallikrein | Ki | = | 25.1 | nM | 7.6 | Plasma Kallikrein Activity Assay: Plasma kallikrein activity assay. The effect o... | - |
| Plasma kallikrein | Ki | = | 25.1 | nM | 7.6 | Plasma Kallikrein Activity Assay: Plasma kallikrein activity assay. The effect o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34436898 | 10.1021/acs.jmedchem.1c00511 | Plasma kallikrein | 2 |
Data from ChEMBL 36 via Core Engine