Compound Detail
CHEMBL4246409
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C=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4246409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVEYIFISRORTDD-QZTJIDSGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
3.74
ALogP
6
HBA
1
HBD
98.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrat... | 30122225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122225 | 10.1016/j.bmcl.2018.07.008 | ADMET | 5 |
| 30122225 | 10.1016/j.bmcl.2018.07.008 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine