Compound Detail
CHEMBL6004931
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C=CC(=O)N1C[C@@H](C#N)C[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
Basic Information
| ChEMBL ID | CHEMBL6004931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVHBHHORKZBNIT-UTKZUKDTSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
4.75
ALogP
7
HBA
2
HBD
134.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.7 | 8.7 | 2.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Biochemical Enzyme Assay: The inhibitory activity of the present compounds again... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Btk Enzymatic Activity: The inhibitory activity of the present com... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Enzymatic Activity Assay: The inhibitory activity of the present compounds again... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Btk Enzymatic Activity Assay: The inhibitory activity of the prese... | - |
Data from ChEMBL 36 via Core Engine