Compound Detail
CHEMBL576257
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Basic Information
| ChEMBL ID | CHEMBL576257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJMALBRUCRDMTE-JTQLQIEISA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
2.83
ALogP
7
HBA
3
HBD
115.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.29 | 5.29 | 5170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Canis lupus familiaris |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| t1/2 | - | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of JAK2 using 5 mM ATP as a substrate | 19857966 |
| Cyclin-dependent kinase 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of CDK2 | 19857966 |
| Aurora kinase B | IC50 | = | 680.0 | nM | 6.17 | Inhibition of Aurora B | 19857966 |
| High affinity nerve growth factor receptor | IC50 | = | 670.0 | nM | 6.17 | Inhibition of TRKA | 19857966 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 5170.0 | nM | 5.29 | Inhibition of JAK3 using 5 mM ATP as a substrate | 19857966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19857966 | 10.1016/j.bmcl.2009.10.054 | Mus musculus | 4 |
| 19857966 | 10.1016/j.bmcl.2009.10.054 | Tyrosine-protein kinase JAK2 | 3 |
| 19857966 | 10.1016/j.bmcl.2009.10.054 | Rattus norvegicus | 3 |
| 19857966 | 10.1016/j.bmcl.2009.10.054 | Canis familiaris | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 19857966 | 10.1016/j.bmcl.2009.10.054 | Tyrosine-protein kinase JAK3 | 2 |
| 19857966 | 10.1016/j.bmcl.2009.10.054 | Cyclin-dependent kinase 2 | 1 |
| 19857966 | 10.1016/j.bmcl.2009.10.054 | Aurora kinase B | 1 |
| 19857966 | 10.1016/j.bmcl.2009.10.054 | High affinity nerve growth factor receptor | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine