Compound Detail
CHEMBL1802402
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Basic Information
| ChEMBL ID | CHEMBL1802402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROBXRDUFZLGKKE-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
381.1
MW (Da)
2.72
ALogP
5
HBA
2
HBD
110.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-1 CHEMBL614949 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-1 | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human PA1 cells after 48 hrs by resazurin red... | 21623630 |
| ADMET | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against human primary fibroblasts after 48 hrs by res... | 21623630 |
| DU-145 | IC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against human DU145 cells after 48 hrs by resazurin r... | 21623630 |
| PC-3 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human PC3 cells after 48 hrs by resazurin red... | 21623630 |
| Dual specificity protein kinase CLK1 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate | 21623630 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat... | 21623630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | PC-3 | 1 |
| 21623630 | 10.1021/jm200464w | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine