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Compound Detail

CHEMBL47

ALPHA-TOCOPHEROL
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Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47
Name ALPHA-TOCOPHEROL
Phase Preclinical
Structure Type MOL
InChI Key GVJHHUAWPYXKBD-IEOSBIPESA-N

Known Names

E307
10
Targets
59
Activities
3
Assay Types
2
PK Parameters
20
Publications
1
Known Names

Molecular Properties

430.7
MW (Da)
8.84
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H50O2
MW 430.72
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.50

Activity Summary

IC50 52 meas. best 6.3
EC50 6 meas.
Kd 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase P
CHEMBL3902
 IC50 6.3 6.3 500.0 1
Canis familiaris
CHEMBL373
 IC50 5.82 5.82 1500.0 1
Oryctolagus cuniculus
CHEMBL374
 IC50 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 IC50 5.64 4.792 2300.0 5
Alpha-tocopherol transfer protein
CHEMBL3308919
 Kd 5.62 5.62 2420.0 1
No relevant target
CHEMBL2362975
 IC50 5.35 4.8536 4500.0 11
Rattus norvegicus
CHEMBL376
 IC50 5.33 4.825 4680.0 8
Brain
CHEMBL613617
 IC50 5.33 5.2233 4680.0 3
Radical scavenging activity
CHEMBL613712
 IC50 5.09 4.591 8200.0 10
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.52 12500.0 4

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - -
t1/2 - - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase P IC50 = 500.0 nM 6.3 Inhibition of human GSTP1-1 29652143
Canis familiaris IC50 = 1500.0 nM 5.82 Concentration of the test compound required to inhibit the auto oxidative lipid ... 12113815
Oryctolagus cuniculus IC50 = 1500.0 nM 5.82 inhibitory concentration against auto-oxidative lipid peroxidation in canine bra... 15261288
Unchecked IC50 = 2300.0 nM 5.64 Inhibition of DPPH radical scavenging activity 17197183
Alpha-tocopherol transfer protein Kd = 2420.0 nM 5.62 Displacement of NBD-Toc from human recombinant alphaTTP 19897374
No relevant target IC50 = 4500.0 nM 5.35 Antioxidant activity assessed as inhibition of beta carotene/ linoleic acid pero... 27592396
Rattus norvegicus IC50 = 4680.0 nM 5.33 Inhibitory concentration against lipid peroxidation in rat 15686926
Brain IC50 = 4680.0 nM 5.33 Inhibition of lipid peroxidation in Sprague-Dawley rat brain after 30 mins by TB... 18249541
Rattus norvegicus IC50 = 4680.0 nM 5.33 Compound was tested for its inhibitory concentration against formation of lipid ... 12182869
No relevant target IC50 = 4870.0 nM 5.31 Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot... 27592396
No relevant target IC50 = 5630.0 nM 5.25 Antioxidant activity assessed as inhibition of lipid peroxidation after 1 hr by ... 25299680
Unchecked IC50 = 5900.0 nM 5.23 Inhibitory activity against lipid peroxidation of egg-phosphatidylcholine (PC) l... 9873437
Brain IC50 = 6780.0 nM 5.17 Antioxidant activity in Wistar rat brain homogenates assessed as inhibition of l... 22858298
Brain IC50 = 6800.0 nM 5.17 Antioxidant activity in Wistar rat brain homogenate assessed as inhibition of Fe... 31063376
Radical scavenging activity IC50 = 8200.0 nM 5.09 Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... 20452101
Radical scavenging activity IC50 = 9000.0 nM 5.05 Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... 22233425
No relevant target IC50 = 9890.0 nM 5.0 DPPH radical scavenging activity after 30 mins 17693086
No relevant target IC50 = 10890.0 nM 4.96 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 27079123
Radical scavenging activity IC50 = 11400.0 nM 4.94 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 22377672
Rattus norvegicus IC50 = 12000.0 nM 4.92 Compound was evaluated for prevention of spontaneous lipid peroxidation in rat b... 1992125

Literature References

PubMed DOI Target Context # Activities
27344490 10.1016/j.ejmech.2016.05.051 NON-PROTEIN TARGET 15
28571822 10.1016/j.bmcl.2017.05.054 Hep 3B2 11
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
28571822 10.1016/j.bmcl.2017.05.054 NIH3T3 10
3351858 10.1021/jm00399a019 Rattus norvegicus 9
1433170 10.1021/jm00098a002 Rattus norvegicus 9
22858298 10.1016/j.bmc.2012.07.027 Brain 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
10571150 10.1016/s0960-894x(99)00504-1 HT-22 6
10869193 10.1021/np9906121 No relevant target 6
12880316 10.1021/np030082f Radical scavenging activity 6
12880316 10.1021/np030082f NON-PROTEIN TARGET 5
32205047 10.1016/j.bmc.2020.115423 No relevant target 4
15012986 10.1016/j.bmcl.2003.12.015 NCI-H69 4
26491981 10.1016/j.ejmech.2015.10.014 Unchecked 4
27592396 10.1016/j.ejmech.2016.08.037 No relevant target 4
1433170 10.1021/jm00098a002 Gallus gallus 4
10579867 10.1021/np990204x Radical scavenging activity 3
8496914 10.1021/jm00062a020 Unchecked 3
22560834 10.1016/j.bmc.2012.03.075 CCRF-CEM 3

Data from ChEMBL 36 via Core Engine