Compound Detail
CHEMBL5069979
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Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3CN(C)CC(=O)N3C)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL5069979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQPRNVGKMHMUEF-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
5.14
ALogP
8
HBA
2
HBD
99.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.0 | 7.91 | 1.0 | 2 |
| Early activation antigen CD69 CHEMBL3308911 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate i... | 34734694 |
| Tyrosine-protein kinase BTK | IC50 | = | 150.0 | nM | 6.82 | Inhibition of BTK phosphorylation in human whole blood assessed as reduction in ... | 34734694 |
| Early activation antigen CD69 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CD69 in human whole blood preincubated for 30 mins followed by ant... | 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 | Early activation antigen CD69 | 1 |
Data from ChEMBL 36 via Core Engine