Compound Detail
CHEMBL160333
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Basic Information
| ChEMBL ID | CHEMBL160333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYGKSMKAYKZSBC-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
349.2
MW (Da)
3.18
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.55
Kd 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 7.55 | 5.79 | 28.0 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.03 | 7.03 | 94.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Kd | 6.96 | 6.96 | 110.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 5.66 | 5.66 | 2210.0 | 1 |
| Bromodomain testis-specific protein CHEMBL1795185 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 alpha | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human recombinant full-length GSK3alpha expressed in Escherichia c... | 27559828 |
| Glycogen synthase kinase-3 beta | IC50 | = | 94.0 | nM | 7.03 | Inhibition of recombinant GSK3-beta | 18324764 |
| Glycogen synthase kinase-3 beta | IC50 | = | 94.0 | nM | 7.03 | Inhibition of human recombinant full-length GSK3beta expressed in Escherichia co... | 27559828 |
| Adenosine receptor A2a | Kd | = | 110.0 | nM | 6.96 | Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... | 35859869 |
| Adenosine receptor A1 | Kd | = | 2210.0 | nM | 5.66 | Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... | 35859869 |
| Bromodomain testis-specific protein | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of human recombinant BRDT | 27559828 |
| Glycogen synthase kinase-3 alpha | IC50 | = | 94000.0 | nM | 4.03 | Inhibitory concentration was determined against human glycogen synthase kinase-3... | 11266159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL1961873 | Tyrosine-protein kinase ABL1 | 14 |
| - | 10.6019/CHEMBL1961873 | Epidermal growth factor receptor | 10 |
| - | 10.6019/CHEMBL1961873 | Mast/stem cell growth factor receptor Kit | 8 |
| - | 10.6019/CHEMBL1961873 | Platelet-derived growth factor receptor alpha | 8 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A2a | 6 |
| - | 10.6019/CHEMBL1961873 | Proto-oncogene tyrosine-protein kinase receptor Ret | 6 |
| - | 10.6019/CHEMBL1961873 | Cyclin-dependent kinase 2 | 4 |
| - | 10.6019/CHEMBL1961873 | Serine/threonine-protein kinase B-raf | 4 |
| - | 10.6019/CHEMBL1961873 | Leucine-rich repeat serine/threonine-protein kinase 2 | 4 |
| - | 10.6019/CHEMBL1961873 | Tyrosine-protein kinase Lyn | 4 |
| - | 10.6019/CHEMBL1961873 | Protein kinase C beta type | 4 |
| - | 10.6019/CHEMBL1961873 | Receptor-type tyrosine-protein kinase FLT3 | 4 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A1 | 3 |
| 35859869 | 10.1021/acsmedchemlett.2c00099 | Adenosine receptor A3 | 3 |
| - | 10.6019/CHEMBL1961873 | Ribosomal protein S6 kinase beta-1 | 2 |
| - | 10.6019/CHEMBL1961873 | cAMP-dependent protein kinase catalytic subunit alpha | 2 |
| - | 10.6019/CHEMBL1961873 | Protein kinase C alpha type | 2 |
| - | 10.6019/CHEMBL1961873 | Rhodopsin kinase GRK7 | 2 |
| - | 10.6019/CHEMBL1961873 | G protein-coupled receptor kinase 6 | 2 |
| - | 10.6019/CHEMBL1961873 | RAC-alpha serine/threonine-protein kinase | 2 |
Data from ChEMBL 36 via Core Engine