Compound Detail
CHEMBL4159117
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Basic Information
| ChEMBL ID | CHEMBL4159117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAXFILMGRZTWQW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.3
MW (Da)
4.56
ALogP
7
HBA
1
HBD
112.0
PSA (Ų)
0.22
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.82 | 4.82 | 15010.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.36 | 4.36 | 43460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 1210.0 | nM | 5.92 | Growth inhibition of human HepG2 cells after 24 hrs by MTT assay | 29609121 |
| MDA-MB-231 | IC50 | = | 15010.0 | nM | 4.82 | Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT assay | 29609121 |
| MCF7 | IC50 | = | 43460.0 | nM | 4.36 | 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