Compound Detail
CHEMBL3330545
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Basic Information
| ChEMBL ID | CHEMBL3330545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYURPDHQUSHGRM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
249.3
MW (Da)
4.10
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 25240702 |
| HeLa | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human HeLa cells after 72 hrs by sulforhodamine B assay | 25240702 |
| A549 | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 25240702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25240702 | 10.1016/j.ejmech.2014.08.073 | DNA topoisomerase 2-alpha | 2 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | MDA-MB-231 | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | A549 | 1 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine