Compound Detail
CHEMBL4859682
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CC(=O)Nc1cccc(-c2cc3[nH]cnc3c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1C
Basic Information
| ChEMBL ID | CHEMBL4859682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIBBOIPHGPGUKY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
4.11
ALogP
6
HBA
3
HBD
112.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.26 | 6.26 | 545.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 545.0 | nM | 6.26 | Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and... | 33340912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33340912 | 10.1016/j.ejmech.2020.113094 | Tyrosine-protein kinase BTK | 2 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | Unchecked | 2 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | Cyclin-dependent kinase 2 | 1 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | Tyrosine-protein kinase SYK | 1 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | Tyrosine-protein kinase Fyn | 1 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | Tyrosine-protein kinase ABL1 | 1 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | Ramos | 1 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | K562 | 1 |
| 33340912 | 10.1016/j.ejmech.2020.113094 | Rec1 | 1 |
Data from ChEMBL 36 via Core Engine