Compound Detail
CHEMBL559591
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Basic Information
| ChEMBL ID | CHEMBL559591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWNKQLLEHLJVHH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
2.97
ALogP
4
HBA
3
HBD
110.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL5233 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| PA-1 CHEMBL614949 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 580.0 | nM | 6.24 | Inhibition of rat recombinant DYRK1A expressed in Escherichia coli | 19477650 |
| Mitogen-activated protein kinase 1 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of rat recombinant Erk2 | 19477650 |
| Glycogen synthase kinase-3 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of pig brain GSK3alpha/beta | 19477650 |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of pig brain CK1delta/CK1eplsion | 19477650 |
| PA-1 | IC50 | = | 38000.0 | nM | 4.42 | Antiproliferative activity against human PA1 cells after 48 hrs by resazurin red... | 19477650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19477650 | 10.1016/j.bmc.2009.05.017 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | Mitogen-activated protein kinase 1 | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | Glycogen synthase kinase-3 | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | Unchecked | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | PA-1 | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | ADMET | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | MCF7 | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
Data from ChEMBL 36 via Core Engine