Compound Detail
CHEMBL5425052
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(OCc2cn(CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nn2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5425052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQSDGFMYTKPWOC-XTQSDGFTSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
685.7
MW (Da)
7.57
ALogP
7
HBA
0
HBD
100.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutathione reductase, mitochondrial CHEMBL2755 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutathione reductase, mitochondrial | IC50 | = | 590.0 | nM | 6.23 | Inhibition of glutathione reductase (unknown origin) | 36610249 |
| HeLa | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... | 36610249 |
| HepG2 | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... | 36610249 |
| HCT-116 | IC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 36610249 |
| A549 | IC50 | = | 10200.0 | nM | 4.99 | Cytotoxicity against human A549 cells assessed as reduction in cell viability me... | 36610249 |
| MCF7 | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... | 36610249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36610249 | 10.1016/j.ejmech.2022.115069 | HeLa | 16 |
| 36610249 | 10.1016/j.ejmech.2022.115069 | Cell membrane | 5 |
| 36610249 | 10.1016/j.ejmech.2022.115069 | Unchecked | 4 |
| 36610249 | 10.1016/j.ejmech.2022.115069 | Glutathione reductase, mitochondrial | 4 |
| 36610249 | 10.1016/j.ejmech.2022.115069 | HepG2 | 3 |
| 36610249 | 10.1016/j.ejmech.2022.115069 | ADMET | 1 |
| 36610249 | 10.1016/j.ejmech.2022.115069 | A549 | 1 |
| 36610249 | 10.1016/j.ejmech.2022.115069 | HCT-116 | 1 |
| 36610249 | 10.1016/j.ejmech.2022.115069 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine