Compound Detail
CHEMBL102953
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Basic Information
| ChEMBL ID | CHEMBL102953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIGACIXOYTUXAW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
199.1
MW (Da)
2.26
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Ki 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.3 | 5.3 | 5000.0 | 3 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.09 | 4.09 | 81000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta). | 14561081 |
| Glycogen synthase kinase-3 beta | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of GSK3-beta using GS1 as substrate and [gamma-32P]ATP after 20 mins ... | 21500862 |
| Glycogen synthase kinase-3 beta | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of glycogen synthase kinase-3 beta (unknown origin) using GS-1 as sub... | 26562543 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 81000.0 | nM | 4.09 | Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor... | 12372498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30321804 | 10.1016/j.ejmech.2018.10.010 | Unchecked | 4 |
| 36966660 | 10.1016/j.bmc.2023.117255 | Molecular identity unknown | 4 |
| 12372498 | 10.1016/s0960-894x(02)00681-9 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 30321804 | 10.1016/j.ejmech.2018.10.010 | Cathepsin B | 2 |
| 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 |
| 26562543 | 10.1016/j.ejmech.2015.10.018 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine