Compound Detail
CHEMBL228579
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Basic Information
| ChEMBL ID | CHEMBL228579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRYXXVTZSHXDIJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
249.3
MW (Da)
4.26
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.32 | 7.32 | 48.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 48.0 | nM | 7.32 | Antiproliferative activity against human MDA-MB-231 cells after 4 days | 17533132 |
| MDA-MB-231 | IC50 | = | 48.0 | nM | 7.32 | Cytotoxicity against human MDA-MB-231 cells | 19167135 |
| MDA-MB-231 | IC50 | = | 47.97 | nM | 7.32 | Cytotoxicity against human MDA-MB-231 cells | 19167135 |
| MCF7 | IC50 | = | 165.0 | nM | 6.78 | Antiproliferative activity against human MCF7 cells after 5 days | 17533132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19167135 | 10.1016/j.ejmech.2008.12.020 | MDA-MB-231 | 2 |
| 17533132 | 10.1016/j.bmc.2007.05.030 | MDA-MB-231 | 1 |
| 17533132 | 10.1016/j.bmc.2007.05.030 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine