Compound Detail
CHEMBL564815
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Basic Information
| ChEMBL ID | CHEMBL564815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJODSAYEFOIWSK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
2.02
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 4.91 | 4.91 | 12270.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.34 | 4.34 | 46110.0 | 1 |
| KB CHEMBL398 | IC50 | 4.21 | 4.21 | 62020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 12270.0 | nM | 4.91 | Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Esc... | 23994329 |
| NON-PROTEIN TARGET | IC50 | = | 46110.0 | nM | 4.34 | Antiproliferative activity against human ECA109 cells after 48 hrs by MTT assay | 19447039 |
| KB | IC50 | = | 62020.0 | nM | 4.21 | Antiproliferative activity against human KB cells after 48 hrs by MTT assay | 19447039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447039 | 10.1016/j.bmc.2009.04.043 | K562 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | A549 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | NON-PROTEIN TARGET | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | KB | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | SMMC-7721 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | Unchecked | 1 |
| 23994329 | 10.1016/j.ejmech.2013.07.046 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine