Compound Detail
CHEMBL95477
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Basic Information
| ChEMBL ID | CHEMBL95477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPNVMVMFLHEGBV-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
343.2
MW (Da)
3.80
ALogP
2
HBA
3
HBD
65.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.37 | 5.37 | 4295.4 | 2 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 4.4 | 4.4 | 39994.5 | 2 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 4295.36 | nM | 5.37 | Inhibitory activity against glycogen synthase kinase-3 beta purified from insect... | 14695817 |
| Glycogen synthase kinase-3 beta | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of GSK3-beta expressed in insect Sf9 cells | 19906467 |
| Cyclin-dependent kinase 1 | IC50 | = | 40000.0 | nM | 4.4 | In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-... | 10425100 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 39994.47 | nM | 4.4 | Inhibitory activity against cyclin dependent kinase 1-cyclinB extracted from M p... | 14695817 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of CDK1/cyclin B expressed in M phase starfish oocyte | 19906467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425100 | 10.1021/jm9900570 | Cyclin-dependent kinase 1 | 1 |
| 10425100 | 10.1021/jm9900570 | HCT-116 | 1 |
| 10425100 | 10.1021/jm9900570 | Tumor Cell line | 1 |
| 14695817 | 10.1021/jm0308904 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 14695817 | 10.1021/jm0308904 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 14695817 | 10.1021/jm0308904 | Glycogen synthase kinase-3 beta | 1 |
| 19906467 | 10.1016/j.ejmech.2009.10.018 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 19906467 | 10.1016/j.ejmech.2009.10.018 | Glycogen synthase kinase-3 beta | 1 |
| 19906467 | 10.1016/j.ejmech.2009.10.018 | Malate dehydrogenase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine