Compound Detail
CHEMBL248676
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Basic Information
| ChEMBL ID | CHEMBL248676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKWWEOIHGRQYDB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
2.80
ALogP
7
HBA
4
HBD
138.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase LCK CHEMBL2480 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 743.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 190.0 | ng.hr.mL-1 | Mus musculus |
| CL | 22.4 | mL.min-1.kg-1 | Mus musculus |
| F | 25.0 | % | Mus musculus |
| T1/2 | 0.53 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase LCK | IC50 | = | 19.0 | nM | 7.72 | Inhibition of murine Lck by TR-FRET assay | 17600705 |
| Tyrosine-protein kinase BTK | IC50 | = | 69.0 | nM | 7.16 | Inhibition of Btk | 17600705 |
| Tyrosine-protein kinase TXK | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Txk | 17600705 |
| Tyrosine-protein kinase Lyn | IC50 | = | 430.0 | nM | 6.37 | Inhibition of Lyn | 17600705 |
| Tyrosine-protein kinase SYK | IC50 | = | 620.0 | nM | 6.21 | Inhibition of Syk | 17600705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17600705 | 10.1016/j.bmcl.2007.04.029 | Mus musculus | 6 |
| 17600705 | 10.1016/j.bmcl.2007.04.029 | Proto-oncogene tyrosine-protein kinase LCK | 1 |
| 17600705 | 10.1016/j.bmcl.2007.04.029 | Tyrosine-protein kinase BTK | 1 |
| 17600705 | 10.1016/j.bmcl.2007.04.029 | Tyrosine-protein kinase Lyn | 1 |
| 17600705 | 10.1016/j.bmcl.2007.04.029 | Tyrosine-protein kinase SYK | 1 |
| 17600705 | 10.1016/j.bmcl.2007.04.029 | Tyrosine-protein kinase TXK | 1 |
Data from ChEMBL 36 via Core Engine