Compound Detail
CHEMBL1802970
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Basic Information
| ChEMBL ID | CHEMBL1802970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSLWWRMLJLZMMQ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
407.3
MW (Da)
4.84
ALogP
4
HBA
2
HBD
84.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IMR-32 CHEMBL614585 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| HT-22 CHEMBL614316 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IMR-32 | IC50 | = | 330.0 | nM | 6.48 | Antiproliferative activity against human IMR32 cells by MTS reduction assay | 21623630 |
| SH-SY5Y | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human SH-SY5Y cells by MTS reduction assay | 21623630 |
| MCF7 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human MCF7 cells after 48 hrs by resazurin re... | 21623630 |
| Dual specificity protein kinase CLK1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate | 21623630 |
| Glycogen synthase kinase-3 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub... | 21623630 |
| HT-22 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against mouse HT22 cells by MTS reduction assay | 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