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Compound Detail

CHEMBL1812161

VATIQUINONE
🧪 Phase III
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🧪 Phase III
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812161
Name VATIQUINONE
Phase Phase III
Structure Type MOL
InChI Key LNOVHERIIMJMDG-XZXLULOTSA-N

Known Names

(r)-alpha-tocotrienol quinone .alpha.-tocotrienol quinone Alpha tocotrienol quinone Alpha-tocotrienol quinone EPI-743 PTC-743 PTC743 Vatiquinona Vatiquinone
2
Targets
3
Activities
2
Assay Types
30
PK Parameters
12
Publications
9
Known Names
9
Indications
1
Mechanisms

Molecular Properties

440.7
MW (Da)
7.52
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 2012

Extended Properties

Molecular Formula C29H44O3
MW 440.67
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 1.70

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Quinone reductase 1 modulator MODULATOR NAD(P)H dehydrogenase [quinone] 1 ✓ ✓

Indications

Friedreich Ataxia Mitochondrial Diseases Child Development Disorders, Pervasive Hearing Loss, Noise-Induced Leigh Disease Parkinson Disease Rett Syndrome Muscular Diseases Tourette Syndrome

Activity Summary

EC50 2 meas. best 7.62
IC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.62 7.57 24.0 2
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 6.23 6.23 590.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 984.0 ng.hr.mL-1 Rattus norvegicus
AUC 1069.0 ng.hr.mL-1 Rattus norvegicus
AUC 961.0 ng.hr.mL-1 Rattus norvegicus
AUC 4728.0 ng.hr.mL-1 Rattus norvegicus
AUC 4781.0 ng.hr.mL-1 Rattus norvegicus
AUC 3408.0 ng.hr.mL-1 Canis lupus familiaris
AUC 3572.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2693.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2817.0 ng.hr.mL-1 Canis lupus familiaris
AUC 4835.0 ng.hr.mL-1 Mus musculus
AUC 5862.0 ng.hr.mL-1 Mus musculus
AUC 10724.0 hr.ng/g Mus musculus
CL 11.93 mL.min-1.kg-1 Rattus norvegicus
CL 9.567 mL.min-1.kg-1 Canis lupus familiaris
Cmax 562.78 nM Rattus norvegicus
Cmax 2112.69 nM Rattus norvegicus
Cmax 1003.02 nM Canis lupus familiaris
Cmax 2695.89 nM Mus musculus
Cmax 539.0 ng/g Mus musculus
Cmax 378.97 nM Homo sapiens
F 4.1 % Rattus norvegicus
F 89.0 % Rattus norvegicus
F 17.0 % Canis lupus familiaris
T1/2 3.5 hr Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
T1/2 7.5 hr Canis lupus familiaris
T1/2 7.6 hr Canis lupus familiaris
T1/2 7.6 hr Mus musculus
T1/2 12.4 hr Mus musculus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 24.0 nM 7.62 Cytoprotectant activity against L-buthionine-(S,R)-sulfoximine-induced cell deat... 21600768
NON-PROTEIN TARGET EC50 = 30.0 nM 7.52 Cytoprotectant activity against L-buthionine-(S,R)-sulfoximine-induced cell deat... 21600768
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 590.0 nM 6.23 Lipoxygenase-15 Assay: Briefly, reactions were carried out in Corning 96 half-we... -

Literature References

PubMed DOI Target Context # Activities
21600768 10.1016/j.bmcl.2011.04.085 Plasma 38
21600768 10.1016/j.bmcl.2011.04.085 Brain 5
21600768 10.1016/j.bmcl.2011.04.085 Canis familiaris 3
21600768 10.1016/j.bmcl.2011.04.085 Rattus norvegicus 3
21600768 10.1016/j.bmcl.2011.04.085 Fibroblast 3
21600768 10.1016/j.bmcl.2011.04.085 Nucleic Acid 2
21600768 10.1016/j.bmcl.2011.04.085 ADMET 2
21600768 10.1016/j.bmcl.2011.04.085 NON-PROTEIN TARGET 2
21600768 10.1016/j.bmcl.2011.04.085 Serum 1
21600768 10.1016/j.bmcl.2011.04.085 Heart 1
21600768 10.1016/j.bmcl.2011.04.085 Salmonella typhimurium 1
21600768 10.1016/j.bmcl.2011.04.085 CHO 1

Data from ChEMBL 36 via Core Engine