Compound Detail
CHEMBL563685
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Basic Information
| ChEMBL ID | CHEMBL563685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTZKVOVHHDOCAP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
3.17
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.63 | 4.63 | 23480.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 4.54 | 4.54 | 29160.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.5 | 4.5 | 31750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 860.0 | nM | 6.07 | Inhibition of PKC by PegTag assay | 19447039 |
| Glycogen synthase kinase-3 beta | IC50 | = | 960.0 | nM | 6.02 | Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Esc... | 23994329 |
| A549 | IC50 | = | 2380.0 | nM | 5.62 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 19447039 |
| NON-PROTEIN TARGET | IC50 | = | 23480.0 | nM | 4.63 | Antiproliferative activity against human ECA109 cells after 48 hrs by MTT assay | 19447039 |
| SMMC-7721 | IC50 | = | 29160.0 | nM | 4.54 | Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa... | 19447039 |
| K562 | IC50 | = | 31750.0 | nM | 4.5 | Antiproliferative activity against human K562 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