Compound Detail
CHEMBL4212668
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Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cncc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4212668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBYQJYZGYZEDNE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
6.22
ALogP
6
HBA
2
HBD
96.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.0 | 6.3 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 100.0 | nM | 7.0 | Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombin... | 30216722 |
| Tyrosine-protein kinase BTK | IC50 | = | 2500.0 | nM | 5.6 | 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