Compound Detail
CHEMBL2177159
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Basic Information
| ChEMBL ID | CHEMBL2177159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMGQIHJJEYTELG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
1.30
ALogP
8
HBA
3
HBD
149.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL1075321 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | Ki | 7.03 | 7.03 | 94.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as ... | 22489897 |
| Glycogen synthase kinase-3 beta | IC50 | = | 79.0 | nM | 7.1 | Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 h... | 22489897 |
| Cyclin-dependent kinase 2/cyclin E | Ki | = | 94.0 | nM | 7.03 | Inhibition of CDK2/cyclin E expressed in baculovirus infected insect cells using... | 22489897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22489897 | 10.1021/jm201724m | Glycogen synthase kinase-3 beta | 3 |
| 22489897 | 10.1021/jm201724m | ADMET | 1 |
| 22489897 | 10.1021/jm201724m | Caco-2 | 1 |
| 22489897 | 10.1021/jm201724m | No relevant target | 1 |
| 22489897 | 10.1021/jm201724m | Unchecked | 1 |
| 22489897 | 10.1021/jm201724m | Cyclin-dependent kinase 2/cyclin E | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine