Compound Detail
CHEMBL413032
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Basic Information
| ChEMBL ID | CHEMBL413032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGHGZRVXCKCJGX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
275.1
MW (Da)
3.93
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Ki 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.6 | 5.6 | 2500.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 2500.0 | nM | 5.6 | Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta). | 14561081 |
| Glycogen synthase kinase-3 beta | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins ... | 21500862 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 14000.0 | nM | 4.85 | Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor... | 12372498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372498 | 10.1016/s0960-894x(02)00681-9 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 14561081 | 10.1021/jm034108b | Glycogen synthase kinase-3 beta | 1 |
| 14561081 | 10.1021/jm034108b | cAMP-dependent protein kinase (PKA) | 1 |
| 21500862 | 10.1021/jm1016279 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine