Compound Detail
CHEMBL4212436
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COCCOCCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
Basic Information
| ChEMBL ID | CHEMBL4212436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRIGYNRAPSGJJL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
610.6
MW (Da)
4.01
ALogP
12
HBA
3
HBD
166.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.27 | 8.78 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.54 | nM | 9.27 | Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombin... | 30216722 |
| Tyrosine-protein kinase BTK | IC50 | = | 5.1 | nM | 8.29 | 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 |
| 30216722 | 10.1021/acs.jmedchem.8b01147 | ADMET | 2 |
| 30216722 | 10.1021/acs.jmedchem.8b01147 | No relevant target | 1 |
| 30216722 | 10.1021/acs.jmedchem.8b01147 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine