Compound Detail
CHEMBL468666
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Basic Information
| ChEMBL ID | CHEMBL468666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWCSSLSMGCFIFR-ONEGZZNKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
2.83
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hep 3B2 CHEMBL4296437 | IC50 | 4.53 | 4.53 | 29300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.44 | 4.44 | 36500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.31 | 4.31 | 48500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hep 3B2 | IC50 | = | 29300.0 | nM | 4.53 | Cytotoxicity against human Hep3B cells assessed as decrease in cell viability af... | 29567344 |
| HepG2 | IC50 | = | 36500.0 | nM | 4.44 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 29567344 |
| NON-PROTEIN TARGET | IC50 | = | 48500.0 | nM | 4.31 | Growth inhibition of mouse Hepa-1c1c7 cells | 12762787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12762787 | 10.1021/np020522n | Unchecked | 2 |
| 12762787 | 10.1021/np020522n | Quinone oxidoreductase | 1 |
| 12762787 | 10.1021/np020522n | NON-PROTEIN TARGET | 1 |
| 29567344 | 10.1016/j.bmcl.2018.03.043 | Hep 3B2 | 1 |
| 29567344 | 10.1016/j.bmcl.2018.03.043 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine