Compound Detail
CHEMBL2094750
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Basic Information
| ChEMBL ID | CHEMBL2094750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAFQFNOUYXZVPZ-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
340.9
MW (Da)
3.71
ALogP
4
HBA
3
HBD
48.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
EC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetyl-CoA acetyltransferase, cytosolic CHEMBL2240 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Lymphocyte CHEMBL5314318 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| MEF CHEMBL614342 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.04 | 5.04 | 9140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lymphocyte | EC50 | = | 22.0 | nM | 7.66 | Anti-ferroptotic activity in FRDA patient-derived Lymphocyte assessed as reducti... | 33214825 |
| Unchecked | EC50 | = | 22.0 | nM | 7.66 | Inhibition of erastin-induced cell death in FRDA patient-derived fibroblast asse... | 33214825 |
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | Inhibition of ferroptosis in tamoxifen induced Gpx4-/- mouse MEF cells | 36543035 |
| MEF | IC50 | = | 22.0 | nM | 7.66 | Anti-ferroptotic activity against tamoxifen induced Gpx4 knockout mouse MEF cell... | 38996382 |
| Acetyl-CoA acetyltransferase, cytosolic | IC50 | = | 22.0 | nM | 7.66 | Inhibition of Acetyl-CoA acetyltransferase (unknown origin) | 38171251 |
| Trypanosoma brucei brucei | IC50 | = | 1200.0 | nM | 5.92 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
| MRC5 | IC50 | = | 9140.0 | nM | 5.04 | DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37578947 | 10.1021/acs.jmedchem.3c00659 | HeLa | 2 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
| 33214825 | 10.1021/acsmedchemlett.0c00293 | Lymphocyte | 1 |
| 33214825 | 10.1021/acsmedchemlett.0c00293 | Unchecked | 1 |
| 36543035 | 10.1016/j.ejmech.2022.115015 | Unchecked | 1 |
| 38996382 | 10.1021/acs.jmedchem.4c00211 | MEF | 1 |
| 38171251 | 10.1016/j.bmc.2023.117564 | Acetyl-CoA acetyltransferase, cytosolic | 1 |
Data from ChEMBL 36 via Core Engine