Compound Detail
CHEMBL239769
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Basic Information
| ChEMBL ID | CHEMBL239769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUGSPERSQBCGJK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
4.04
ALogP
6
HBA
0
HBD
63.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| HeLa CHEMBL399 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 4.4 | nM | 8.36 | Cytotoxicity against human HepG2 cells | 17127061 |
| HeLa | IC50 | = | 4.69 | nM | 8.33 | Cytotoxicity against human HeLa cells | 17127061 |
| NON-PROTEIN TARGET | IC50 | = | 10.3 | nM | 7.99 | Cytotoxicity against human OVACAR3 cells | 17127061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17127061 | 10.1016/j.bmcl.2006.11.023 | HeLa | 1 |
| 17127061 | 10.1016/j.bmcl.2006.11.023 | HepG2 | 1 |
| 17127061 | 10.1016/j.bmcl.2006.11.023 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine