Compound Detail
CHEMBL228780
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Basic Information
| ChEMBL ID | CHEMBL228780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJXNHVDPUKAHPI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
3.80
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.27 | 6.27 | 539.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 240.0 | nM | 6.62 | Antiproliferative activity against human MCF7 cells after 5 days | 17533132 |
| MDA-MB-231 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human MDA-MB-231 cells after 4 days | 17533132 |
| MDA-MB-231 | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human MDA-MB-231 cells | 19167135 |
| MDA-MB-231 | IC50 | = | 539.51 | nM | 6.27 | Cytotoxicity against human MDA-MB-231 cells | 19167135 |
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