Compound Detail
CHEMBL3330031
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Basic Information
| ChEMBL ID | CHEMBL3330031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVKILHFNNHFIFO-VHXPQNKSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
358.5
MW (Da)
4.33
ALogP
3
HBA
2
HBD
61.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.95 | 4.79 | 11200.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.87 | 4.82 | 13400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 25164760 |
| MDA-MB-231 | IC50 | = | 13400.0 | nM | 4.87 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 25164760 |
| MDA-MB-231 | IC50 | = | 17100.0 | nM | 4.77 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 25164760 |
| MCF7 | IC50 | = | 23600.0 | nM | 4.63 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 25164760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25164760 | 10.1016/j.ejmech.2014.08.050 | MDA-MB-231 | 7 |
| 25164760 | 10.1016/j.ejmech.2014.08.050 | MCF7 | 7 |
| 25164760 | 10.1016/j.ejmech.2014.08.050 | MEF | 1 |
Data from ChEMBL 36 via Core Engine