Compound Detail
CHEMBL5187554
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CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL5187554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVBABGVEYUMHNU-LJQANCHMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
2.87
ALogP
8
HBA
2
HBD
131.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 6.43 | 6.43 | 368.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 5.1 | nM | 8.29 | Inhibition of BTK (unknown origin) | 34839996 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of ERBB4 (unknown origin) | 34839996 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 46.0 | nM | 7.34 | Inhibition of BMX (unknown origin) | 34839996 |
| Tyrosine-protein kinase Tec | IC50 | = | 126.0 | nM | 6.9 | Inhibition of TEC (unknown origin) | 34839996 |
| Tyrosine-protein kinase TXK | IC50 | = | 368.0 | nM | 6.43 | Inhibition of TXK (unknown origin) | 34839996 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of ERBB2 (unknown origin) | 34839996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34839996 | 10.1016/j.ejmech.2021.114009 | Tyrosine-protein kinase BTK | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Tyrosine-protein kinase Tec | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Tyrosine-protein kinase ITK/TSK | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Tyrosine-protein kinase TXK | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Cytoplasmic tyrosine-protein kinase BMX | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Epidermal growth factor receptor | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Tyrosine-protein kinase Blk | 1 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine