Compound Detail
CHEMBL459575
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Basic Information
| ChEMBL ID | CHEMBL459575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWMDBDYLNJITCD-YFHOEESVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
1.98
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.11
EC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.37 | 4.37 | 42900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.36 | 4.36 | 43400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of recombinant GSK3-beta by ELISA | 19616957 |
| NON-PROTEIN TARGET | EC50 | = | 30000.0 | nM | 4.52 | Antiinvasive activity in human PC3M cells expressing CTR assessed as inhibition ... | 19195897 |
| PC-3 | IC50 | = | 42900.0 | nM | 4.37 | Antimetastatic activity against human PC3 cells after 24 hrs by wound-healing as... | 20869139 |
| MDA-MB-231 | IC50 | = | 43400.0 | nM | 4.36 | Anticancer activity against human MDA-MB-231 cells assessed as cell viability me... | 33940466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20869139 | 10.1016/j.ejmech.2010.08.066 | PC-3 | 4 |
| 19195897 | 10.1016/j.bmc.2008.12.053 | NON-PROTEIN TARGET | 3 |
| 19616957 | 10.1016/j.bmc.2009.06.054 | Glycogen synthase kinase-3 beta | 1 |
| 33940466 | 10.1016/j.ejmech.2021.113491 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine