Compound Detail
CHEMBL563121
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Basic Information
| ChEMBL ID | CHEMBL563121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGYVMHRMKCQIQL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.37
ALogP
7
HBA
1
HBD
85.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.22 | 5.22 | 5960.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.12 | 5.12 | 7670.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.37 | 4.37 | 42340.0 | 1 |
| KB CHEMBL398 | IC50 | 4.01 | 4.01 | 97980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 650.0 | nM | 6.19 | Inhibition of PKC by PegTag assay | 19447039 |
| Glycogen synthase kinase-3 beta | IC50 | = | 2660.0 | nM | 5.58 | Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Esc... | 23994329 |
| K562 | IC50 | = | 5960.0 | nM | 5.22 | Antiproliferative activity against human K562 cells after 48 hrs by MTT assay | 19447039 |
| SMMC-7721 | IC50 | = | 7670.0 | nM | 5.12 | Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa... | 19447039 |
| NON-PROTEIN TARGET | IC50 | = | 42340.0 | nM | 4.37 | Antiproliferative activity against human ECA109 cells after 48 hrs by MTT assay | 19447039 |
| KB | IC50 | = | 97980.0 | nM | 4.01 | 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