Compound Detail
CHEMBL4646964
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Cn1nc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
Basic Information
| ChEMBL ID | CHEMBL4646964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGZHIZGGBVRDRN-AEFFLSMTSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.5
MW (Da)
2.77
ALogP
9
HBA
2
HBD
132.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.29 | 7.48 | 5.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 5.1 | nM | 8.29 | Inhibition of BTK in human whole blood assessed as reduction in autophosphorylat... | 32832028 |
| Tyrosine-protein kinase BTK | IC50 | = | 214.0 | nM | 6.67 | Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimula... | 32832028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Tyrosine-protein kinase BTK | 2 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | No relevant target | 2 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine