Compound Detail
CHEMBL5401512
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Basic Information
| ChEMBL ID | CHEMBL5401512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFSOSXDKSLKUHX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
328.8
MW (Da)
3.23
ALogP
4
HBA
0
HBD
62.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.27 | 5.9 | 540.0 | 2 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 37452764 |
| MDA-MB-468 | IC50 | = | 640.0 | nM | 6.19 | Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... | 37452764 |
| BT-549 | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity against human BT-549 cells assessed as inhibition of ... | 37452764 |
| MDA-MB-231 | IC50 | = | 2970.0 | nM | 5.53 | Induction of ferroptosis in human MDA-MB-231 cells assessed as cell viability in... | 37452764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37452764 | 10.1021/acs.jmedchem.3c00967 | MDA-MB-231 | 2 |
| 37452764 | 10.1021/acs.jmedchem.3c00967 | MDA-MB-468 | 1 |
| 37452764 | 10.1021/acs.jmedchem.3c00967 | BT-549 | 1 |
| 37452764 | 10.1021/acs.jmedchem.3c00967 | Unchecked | 1 |
| 37452764 | 10.1021/acs.jmedchem.3c00967 | Phospholipid hydroperoxide glutathione peroxidase GPX4 | 1 |
Data from ChEMBL 36 via Core Engine