Compound Detail
CHEMBL4207762
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Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cnnc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4207762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGGMESQNQLPMLU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
5.61
ALogP
7
HBA
2
HBD
109.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.0 | 6.625 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 10.0 | nM | 8.0 | Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombin... | 30216722 |
| Tyrosine-protein kinase BTK | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinan... | 30216722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30216722 | 10.1021/acs.jmedchem.8b01147 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine