Compound Detail
CHEMBL3330544
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Basic Information
| ChEMBL ID | CHEMBL3330544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRSKAWWXZFDBDK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
337.3
MW (Da)
4.33
ALogP
5
HBA
1
HBD
89.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 19800.0 | nM | 4.7 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 25240702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 25240702 | 10.1016/j.ejmech.2014.08.073 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine