Compound Detail
CHEMBL1450
ATOVAQUONE 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL1450 |
| Name | ATOVAQUONE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | KUCQYCKVKVOKAY-CTYIDZIISA-N |
| Therapeutic | ✓ Yes |
18
Targets
221
Activities
3
Assay Types
11
PK Parameters
20
Publications
9
Known Names
11
Indications
1
Mechanisms
Molecular Properties
366.8
MW (Da)
5.51
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.76
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1992 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Cytochrome b inhibitor | INHIBITOR | Cytochrome b | ✓ | ✓ |
Indications
Amebiasis Malaria Pneumocystis Infections Pneumonia, Pneumocystis Malaria, Falciparum Infections Severe Acute Respiratory Syndrome Toxoplasmosis, Cerebral Carcinoma, Non-Small-Cell Lung Gastroesophageal Reflux Leukemia, Myeloid, Acute
ATC Classification
P01AX06
atovaquone
Level 1: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
Level 2: ANTIPROTOZOALS
Activity Summary
IC50 177 meas. best 10.85
EC50 41 meas. best 10.0
Ki 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 10.85 | 8.8877 | 0.0 | 13 |
| Plasmodium falciparum CHEMBL364 | EC50 | 10.0 | 7.9929 | 0.1 | 31 |
| Plasmodium falciparum CHEMBL364 | IC50 | 10.0 | 8.4698 | 0.1 | 127 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.52 | 7.1793 | 0.3 | 15 |
| Plasmodium berghei CHEMBL612653 | EC50 | 9.3 | 8.6167 | 0.5 | 3 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 8.62 | 7.414 | 2.4 | 5 |
| Unchecked CHEMBL612545 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Plasmodium yoelii CHEMBL612889 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.05 | 6.31 | 9.0 | 2 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
| Plasmodium yoelii yoelii CHEMBL612328 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HFF CHEMBL614071 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL4523950 | IC50 | 6.37 | 6.37 | 430.0 | 2 |
| Monkeypox virus CHEMBL613120 | EC50 | 6.28 | 6.28 | 520.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2383 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 5.58 | 5.2075 | 2600.0 | 4 |
| HepG2 CHEMBL395 | IC50 | 5.07 | 4.7767 | 8496.0 | 3 |
| Dihydroorotate dehydrogenase CHEMBL3486 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
| J774 CHEMBL614123 | EC50 | 4.55 | 4.55 | 28000.0 | 2 |
| DU-145 CHEMBL613508 | IC50 | 4.53 | 4.53 | 29300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.15 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.15 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.15 | mL.min-1.kg-1 | Homo sapiens |
| F | 49.0 | % | Homo sapiens |
| F | 23.0 | % | Homo sapiens |
| Fu | 0.001 | - | Homo sapiens |
| Fu | 0.001 | - | Homo sapiens |
| Ka | 2.0 | 10'6/M | Homo sapiens |
| MRT | 67.0 | hr | Homo sapiens |
| T1/2 | 63.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine