Compound Detail
CHEMBL4567040
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C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C1
Basic Information
| ChEMBL ID | CHEMBL4567040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSLWRSOLKHYZCC-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
4.22
ALogP
6
HBA
2
HBD
110.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.7 | 8.2743 | 2.0 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 0.5833 | hr | Homo sapiens |
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... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 4.5 | nM | 8.35 | Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN... | 32083858 |
| Tyrosine-protein kinase BTK | IC50 | = | 20.0 | nM | 7.7 | Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhi... | 32083858 |
| Tyrosine-protein kinase BTK | IC50 | = | 86.0 | nM | 7.07 | 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 | 3 |
| 32083858 | 10.1021/acs.jmedchem.9b01916 | ADMET | 2 |
| 32083858 | 10.1021/acs.jmedchem.9b01916 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine