Compound Detail
CHEMBL4216862
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Nc1nc(Nc2cnn(C3CC3)c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1
Basic Information
| ChEMBL ID | CHEMBL4216862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXTZJDZIRRNTKP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.21
ALogP
10
HBA
3
HBD
136.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.24 | 8.66 | 0.6 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.57 | nM | 9.24 | Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombin... | 30216722 |
| Tyrosine-protein kinase BTK | IC50 | = | 8.3 | nM | 8.08 | Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinan... | 30216722 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by... | 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