Compound Detail
CHEMBL4463185
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C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C(C)(C)O)c(F)c3F)c2C)C1
Basic Information
| ChEMBL ID | CHEMBL4463185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKYGGVCUSXGWRZ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
3.71
ALogP
7
HBA
3
HBD
130.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.64 | 7.84 | 2.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.3 | nM | 8.64 | Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN... | 32083858 |
| Tyrosine-protein kinase BTK | IC50 | = | 24.0 | nM | 7.62 | Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhi... | 32083858 |
| Tyrosine-protein kinase BTK | IC50 | = | 55.0 | nM | 7.26 | Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimula... | 32083858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32083858 | 10.1021/acs.jmedchem.9b01916 | Tyrosine-protein kinase BTK | 3 |
| 32083858 | 10.1021/acs.jmedchem.9b01916 | Rattus norvegicus | 1 |
| 32083858 | 10.1021/acs.jmedchem.9b01916 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine