Compound Detail
CHEMBL522868
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Basic Information
| ChEMBL ID | CHEMBL522868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCLBQZQSWVXYHY-OQBIKMBDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
4.30
ALogP
5
HBA
2
HBD
66.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.58 | 20.0 | 2 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli | 18816110 |
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | Inhibition of pig GSK3alpha/beta | 18816110 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of CDK1/cyclin B | 18816110 |
| SH-SY5Y | IC50 | = | 78000.0 | nM | 4.11 | Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTS reduction assay | 18816110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18816110 | 10.1021/jm800648y | Unchecked | 2 |
| 18816110 | 10.1021/jm800648y | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18816110 | 10.1021/jm800648y | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine