Compound Detail
CHEMBL4856592
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C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)CC1
Basic Information
| ChEMBL ID | CHEMBL4856592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJBPJECYFQWDEL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
3.57
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.29 | 7.29 | 50.8 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 5.85 | 5.85 | 1415.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 6.4 | nM | 8.19 | Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown... | 34391034 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 35.0 | nM | 7.46 | Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) exp... | 34391034 |
| Epidermal growth factor receptor | IC50 | = | 50.8 | nM | 7.29 | Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown ori... | 34391034 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1415.0 | nM | 5.85 | Inhibition of N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) exp... | 34391034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391034 | 10.1016/j.ejmech.2021.113724 | Unchecked | 3 |
| 34391034 | 10.1016/j.ejmech.2021.113724 | Tyrosine-protein kinase BTK | 1 |
| 34391034 | 10.1016/j.ejmech.2021.113724 | Epidermal growth factor receptor | 1 |
| 34391034 | 10.1016/j.ejmech.2021.113724 | Cytoplasmic tyrosine-protein kinase BMX | 1 |
| 34391034 | 10.1016/j.ejmech.2021.113724 | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine