Compound Detail
CHEMBL359794
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Basic Information
| ChEMBL ID | CHEMBL359794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRSCDRTXWYUNBB-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
2.80
ALogP
7
HBA
1
HBD
91.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | Ki | = | 1.0 | nM | 9.0 | Binding affinity for human cyclin-dependent kinase 2 | 15341487 |
| Cyclin-dependent kinase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human CDK2 by HTRF assay | 18835709 |
| Glycogen synthase kinase-3 beta | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GSK3-beta by scintillation proximity assay | 18835709 |
| Cyclin-dependent kinase 4 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of CDK4 by radioactive glutathione plate-binding assay | 18835709 |
| Cyclin-dependent kinase 4 | Ki | = | 60.0 | nM | 7.22 | Binding affinity for human cyclin-dependent kinase 4 | 15341487 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 103.0 | nM | 6.99 | Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residue... | 32832032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341487 | 10.1021/jm040063i | Glycogen synthase kinase-3 beta | 1 |
| 15341487 | 10.1021/jm040063i | Cyclin-dependent kinase 2 | 1 |
| 15341487 | 10.1021/jm040063i | Cyclin-dependent kinase 4 | 1 |
| 18835709 | 10.1016/j.bmcl.2008.09.069 | Cyclin-dependent kinase 4 | 1 |
| 18835709 | 10.1016/j.bmcl.2008.09.069 | Glycogen synthase kinase-3 beta | 1 |
| 18835709 | 10.1016/j.bmcl.2008.09.069 | Cyclin-dependent kinase 2 | 1 |
| 32832032 | 10.1021/acsmedchemlett.0c00279 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
Data from ChEMBL 36 via Core Engine