Compound Detail
CHEMBL4643297
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Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2(O)CC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4643297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYJIJQCAYLTPSZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
1.99
ALogP
8
HBA
3
HBD
129.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 410.0 | nM | 6.39 | Inhibition of BTK in human whole blood assessed as reduction in autophosphorylat... | 32832028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Tyrosine-protein kinase BTK | 1 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | No relevant target | 1 |
| 32832028 | 10.1021/acsmedchemlett.0c00249 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine