Compound Detail
CHEMBL521834
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Basic Information
| ChEMBL ID | CHEMBL521834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLGQYWMARKJGAZ-QCXDJIJRSA-N |
| Parent Compound | CHEMBL494481 |
| Active Moiety | CHEMBL494481 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
427.3
MW (Da)
3.52
ALogP
5
HBA
2
HBD
66.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.54 | 7.41 | 29.0 | 2 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 29.0 | nM | 7.54 | Inhibition of pig GSK3alpha/beta | 18816110 |
| Unchecked | IC50 | = | 53.0 | nM | 7.28 | Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli | 18816110 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of CDK1/cyclin B | 18816110 |
| SH-SY5Y | IC50 | = | 5800.0 | nM | 5.24 | 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 | No relevant target | 3 |
| 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