Compound Detail
CHEMBL4162729
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Basic Information
| ChEMBL ID | CHEMBL4162729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQCKWYWIXFVUED-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
4.20
ALogP
8
HBA
1
HBD
121.3
PSA (Ų)
0.21
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.79 | 4.79 | 16250.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.38 | 4.38 | 42060.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.15 | 4.15 | 71250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 16250.0 | nM | 4.79 | Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT assay | 29609121 |
| HepG2 | IC50 | = | 42060.0 | nM | 4.38 | Growth inhibition of human HepG2 cells after 24 hrs by MTT assay | 29609121 |
| MCF7 | IC50 | = | 71250.0 | nM | 4.15 | Growth inhibition of human MCF7 cells after 24 hrs by MTT assay | 29609121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29609121 | 10.1016/j.ejmech.2018.03.072 | MCF7 | 1 |
| 29609121 | 10.1016/j.ejmech.2018.03.072 | HepG2 | 1 |
| 29609121 | 10.1016/j.ejmech.2018.03.072 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine