Compound Detail
CHEMBL2177161
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Basic Information
| ChEMBL ID | CHEMBL2177161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHCSBLWRGCOVPT-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
16
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
1.31
ALogP
8
HBA
2
HBD
134.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Ki 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL1075321 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | Ki | 6.27 | 6.27 | 540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 3.006 | 10^6/Ms | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | Ki | = | 4.9 | nM | 8.31 | Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as ... | 22489897 |
| Glycogen synthase kinase-3 beta | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GSK3beta (unknown origin) | 33097303 |
| Glycogen synthase kinase-3 beta | IC50 | = | 76.0 | nM | 7.12 | Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 h... | 22489897 |
| Cyclin-dependent kinase 2/cyclin E | Ki | = | 540.0 | nM | 6.27 | Inhibition of CDK2/cyclin E expressed in baculovirus infected insect cells using... | 22489897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34649182 | 10.1016/j.ejmech.2021.113889 | Glycogen synthase kinase-3 beta | 8 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 22489897 | 10.1021/jm201724m | Glycogen synthase kinase-3 beta | 3 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 34649182 | 10.1016/j.ejmech.2021.113889 | Unchecked | 2 |
| 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 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 33097303 | 10.1016/j.ejmech.2020.112949 | Glycogen synthase kinase-3 beta | 1 |
| 34649182 | 10.1016/j.ejmech.2021.113889 | SH-SY5Y | 1 |
| 37172476 | 10.1016/j.ejmech.2023.115415 | Glycogen synthase kinase-3 beta | 1 |
| 38157838 | 10.1016/j.bmc.2023.117561 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine