Compound Detail
CHEMBL1802389
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Basic Information
| ChEMBL ID | CHEMBL1802389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNNDMPDXHLCLFI-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
4.60
ALogP
4
HBA
3
HBD
96.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508 | IC50 | 5.38 | 5.38 | 4150.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub... | 21623630 |
| Dual specificity protein kinase CLK1 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate | 21623630 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate | 21623630 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 4150.0 | nM | 5.38 | Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat... | 21623630 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte... | 21623630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21623630 | 10.1021/jm200464w | PC-3 | 1 |
| 21623630 | 10.1021/jm200464w | PA-1 | 1 |
| 21623630 | 10.1021/jm200464w | MCF7 | 1 |
| 21623630 | 10.1021/jm200464w | IMR-32 | 1 |
| 21623630 | 10.1021/jm200464w | SH-SY5Y | 1 |
| 21623630 | 10.1021/jm200464w | HT-22 | 1 |
| 21623630 | 10.1021/jm200464w | ADMET | 1 |
| 21623630 | 10.1021/jm200464w | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 21623630 | 10.1021/jm200464w | Dual specificity protein kinase CLK1 | 1 |
| 21623630 | 10.1021/jm200464w | Glycogen synthase kinase-3 | 1 |
| 21623630 | 10.1021/jm200464w | Unchecked | 1 |
| 21623630 | 10.1021/jm200464w | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 21623630 | 10.1021/jm200464w | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine