Compound Detail
CHEMBL558137
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Basic Information
| ChEMBL ID | CHEMBL558137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMJPHBJXVBSDFU-QHCPKHFHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
390.6
MW (Da)
4.95
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.3 | 5.06 | 5000.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of clonogenic survival of human MCF7 cells after 10 days by microscop... | 19694470 |
| MDA-MB-231 | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of clonogenic survival of endocrine-resistant human MDA-MB-231 cells ... | 19694470 |
| MCF7 | IC50 | = | 15200.0 | nM | 4.82 | Inhibition of clonogenic survival of tumor necrosis factor-resistant human MCF7 ... | 19694470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19694470 | 10.1021/jm9009668 | MCF7 | 4 |
| 19694470 | 10.1021/jm9009668 | MDA-MB-231 | 2 |
Data from ChEMBL 36 via Core Engine