Compound Detail
CHEMBL563962
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Basic Information
| ChEMBL ID | CHEMBL563962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMCICLOFEOTOBQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.28
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL5233 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of pig brain GSK3alpha/beta | 19477650 |
| Mitogen-activated protein kinase 1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of rat recombinant Erk2 | 19477650 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of rat recombinant DYRK1A expressed in Escherichia coli | 19477650 |
| Unchecked | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of pig brain CK1delta/CK1eplsion | 19477650 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of human recombinant CDK5/p25 | 19477650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19477650 | 10.1016/j.bmc.2009.05.017 | Glycogen synthase kinase-3 | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | Mitogen-activated protein kinase 1 | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | Unchecked | 1 |
| 19477650 | 10.1016/j.bmc.2009.05.017 | Cyclin-dependent kinase 5/CDK5 activator 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 | PA-1 | 1 |
Data from ChEMBL 36 via Core Engine