Compound Detail
CHEMBL496162
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Basic Information
| ChEMBL ID | CHEMBL496162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJLPDJZYNSSQJO-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
3.47
ALogP
9
HBA
1
HBD
83.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.35
Kd 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Venus kinase receptor 2 CHEMBL5169215 | Kd | 5.47 | 5.47 | 3400.0 | 1 |
| Venus kinase receptor 2 CHEMBL5169215 | IC50 | 4.7 | 4.7 | 20150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of CDK4 by radioactive glutathione plate-binding assay | 18835709 |
| Cyclin-dependent kinase 2 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human CDK2 by HTRF assay | 18835709 |
| Glycogen synthase kinase-3 beta | IC50 | = | 850.0 | nM | 6.07 | Inhibition of GSK3-beta by scintillation proximity assay | 18835709 |
| Venus kinase receptor 2 | Kd | = | 3400.0 | nM | 5.47 | Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 ... | 36385939 |
| Venus kinase receptor 2 | IC50 | = | 20150.0 | nM | 4.7 | Inhibition of Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase... | 36385939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36385939 | 10.1021/acsmedchemlett.2c00248 | Schistosoma mansoni | 6 |
| 36385939 | 10.1021/acsmedchemlett.2c00248 | Venus kinase receptor 2 | 2 |
| 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 |
| - | 10.6019/CHEMBL3988181 | Unchecked | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek1 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek2 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek3 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek4 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek5 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek6 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek7 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek9 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek10 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek11 | 1 |
Data from ChEMBL 36 via Core Engine