Compound Detail
CHEMBL5073223
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CC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL5073223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUQSPJXUDQIVLK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.96
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.15 | 8.02 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate i... | 34734694 |
| Tyrosine-protein kinase BTK | IC50 | = | 130.0 | nM | 6.89 | Inhibition of BTK phosphorylation in human whole blood assessed as reduction in ... | 34734694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34734694 | 10.1021/acs.jmedchem.1c00926 | Tyrosine-protein kinase BTK | 2 |
| 34734694 | 10.1021/acs.jmedchem.1c00926 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine