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Compound Detail

CHEMBL1229093

MITOQUINONE CATION
🧪 Phase II
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🧪 Phase II
COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1229093
Name MITOQUINONE CATION
Phase Phase II
Structure Type MOL
InChI Key OIIMUKXVVLRCAF-UHFFFAOYSA-N

Known Names

Mitoquinone Mitoquinone cation Mitoquinone ion
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
3
Known Names
2
Indications

Molecular Properties

583.7
MW (Da)
7.46
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C37H44O4P+
MW 583.73
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 0.71

Indications

Severe Acute Respiratory Syndrome Severe Acute Respiratory Syndrome

Activity Summary

IC50 3 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CWR22R
CHEMBL612657
 IC50 6.42 6.42 381.0 1
PC-3
CHEMBL390
 IC50 5.89 5.89 1280.0 1
HeLa
CHEMBL399
 IC50 5.61 5.61 2480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CWR22R IC50 = 381.0 nM 6.42 Antiproliferative activity against human 22Rv1 cells assessed as inhibition of c... 37307624
PC-3 IC50 = 1280.0 nM 5.89 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 37307624
HeLa IC50 = 2480.0 nM 5.61 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37307624

Literature References

PubMed DOI Target Context # Activities
37307624 10.1016/j.ejmech.2023.115531 CWR22R 5
37307624 10.1016/j.ejmech.2023.115531 HeLa 5
37307624 10.1016/j.ejmech.2023.115531 Unchecked 3
37307624 10.1016/j.ejmech.2023.115531 Glutaminase kidney isoform, mitochondrial 3
37307624 10.1016/j.ejmech.2023.115531 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 2
29156129 10.1021/acs.jmedchem.7b01182 143B 1
37307624 10.1016/j.ejmech.2023.115531 PC-3 1
37307624 10.1016/j.ejmech.2023.115531 Cell membrane 1

Data from ChEMBL 36 via Core Engine