Compound Detail
CHEMBL523714
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Basic Information
| ChEMBL ID | CHEMBL523714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJVDQPRJANOXIX-IVGNLCKYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.4
MW (Da)
2.86
ALogP
6
HBA
3
HBD
78.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.48 | 7.59 | 3.3 | 2 |
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| KCL-22 CHEMBL4296452 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.3 | nM | 8.48 | Inhibition of pig GSK3alpha/beta | 18816110 |
| Glycogen synthase kinase-3 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of GSK3-mediated beta-casein phosphorylation in human SH-SY5Y cells i... | 18816110 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli | 18816110 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of CDK1/cyclin B | 18816110 |
| KCL-22 | IC50 | = | 780.0 | nM | 6.11 | Cytotoxicity against human KCL22 cells assessed as reduction in cell viability a... | 27726390 |
| SH-SY5Y | IC50 | = | 13200.0 | nM | 4.88 | Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTS reduction assay | 18816110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726390 | 10.1021/acs.jnatprod.6b00285 | KCL-22 | 4 |
| 18816110 | 10.1021/jm800648y | Unchecked | 2 |
| 24697244 | 10.1021/jm401740w | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 18816110 | 10.1021/jm800648y | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18816110 | 10.1021/jm800648y | SH-SY5Y | 1 |
| 18816110 | 10.1021/jm800648y | Glycogen synthase kinase-3 | 1 |
Data from ChEMBL 36 via Core Engine