Compound Detail
CHEMBL445757
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Basic Information
| ChEMBL ID | CHEMBL445757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFBCYZQBHGCRST-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
2.55
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1000.0 | ng.hr.kg/mg/ml | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CDK4 by radioactive glutathione plate-binding assay | 18835709 |
| Glycogen synthase kinase-3 beta | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of GSK3-beta by scintillation proximity assay | 18835709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine