Compound Detail

CHEMBL153

TROLOX

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Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL153
Name	TROLOX
Phase	Preclinical
Structure Type	MOL
InChI Key	GLEVLJDDWXEYCO-UHFFFAOYSA-N

Targets

235

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

250.3

MW (Da)

2.49

ALogP

HBA

HBD

66.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C14H18O4
MW	250.29
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	1.56

Activity Summary

IC50 201 meas. best 7.55

EC50 33 meas. best 6.46

Ki 1 meas.

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	7.55	4.8011	28.0	71
Radical scavenging activity CHEMBL613712	IC50	7.31	4.7163	48.9	32
Prostaglandin G/H synthase 1 CHEMBL221	IC50	6.89	6.89	130.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	6.82	5.85	150.0	2
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.46	5.074	350.0	5
HL-60 CHEMBL383	IC50	5.85	5.645	1400.0	2
NRK-52E CHEMBL4483282	EC50	5.72	5.72	1900.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.55	4.669	2830.0	31
Unchecked CHEMBL612545	IC50	5.55	4.89	2800.0	2
No relevant target CHEMBL2362975	EC50	5.31	4.7494	4860.0	17
Bos taurus CHEMBL613489	IC50	5.3	5.3	5000.0	1
Radical scavenging activity CHEMBL613712	EC50	5.03	4.7033	9340.0	3
Rattus norvegicus CHEMBL376	IC50	5.0	4.6473	10000.0	11
PC-12 CHEMBL612556	IC50	4.7	4.7	20000.0	2
Liver CHEMBL613642	IC50	4.6	4.375	25000.0	4
Kidney CHEMBL613638	IC50	4.53	4.53	29520.0	1
RAW264.7 CHEMBL612557	IC50	4.52	4.52	30000.0	1
Brain CHEMBL613617	IC50	4.38	4.38	41570.0	1
SH-SY5Y CHEMBL614910	IC50	4.3	4.19	49550.0	2
Liver microsome CHEMBL2367428	IC50	4.15	4.15	71440.0	1
Rattus norvegicus CHEMBL376	EC50	4.11	4.11	77800.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
t1/2	-	-	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	28.0	nM	7.55	Antioxidant activity assessed as ABTS radical scavenging activity	38795518
No relevant target	IC50	=	35.6	nM	7.45	Antioxidant activity assessed as DPPH scavenging activity after 30 mins by spect...	25656088
Radical scavenging activity	IC50	=	48.9	nM	7.31	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins	18722771
Prostaglandin G/H synthase 1	IC50	=	130.0	nM	6.89	Inhibition of COX1	17346963
Prostaglandin G/H synthase 2	IC50	=	150.0	nM	6.82	Inhibition of COX2	17346963
NON-PROTEIN TARGET	EC50	=	350.0	nM	6.46	Antioxidant activity assessed as inhibition of H2O2-induced ROS production by DC...	23984871
HL-60	IC50	=	1400.0	nM	5.85	Inhibition of PMA induced ROS generation in human HL60 cells assessed as inhibit...	23547843
NRK-52E	EC50	=	1900.0	nM	5.72	Cytoprotective activity against LPS-induced NRK-52E cells assessed as reduction ...	32141747
No relevant target	IC50	=	2800.0	nM	5.55	Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot...	-
NON-PROTEIN TARGET	IC50	=	2830.0	nM	5.55	Antioxidant activity assessed as inhibition of hydroxyl radical generation by fl...	17067150
Unchecked	IC50	=	2800.0	nM	5.55	Evaluated for the antioxidant property by measuring the inhibition of microsomal...	11206462
No relevant target	IC50	=	3400.0	nM	5.47	Antioxidant activity assessed as galvinoxyl radical scavenging activity measured...	-
HL-60	IC50	=	3600.0	nM	5.44	Antioxidant activity in human HL60 cells assessed as inhibition of TPA-stimulate...	16562834
NON-PROTEIN TARGET	IC50	=	3680.0	nM	5.43	Antioxidant activity assessed as inhibition of FeCl2-induced lipid peroxidation ...	19481947
No relevant target	IC50	=	3890.0	nM	5.41	Antioxidant activity assessed as ABTS radical scavenging activity incubated for ...	30360953
No relevant target	IC50	=	3890.0	nM	5.41	Antioxidant activity assessed as ABTS radical scavenging activity incubated for ...	28061347
No relevant target	IC50	=	4200.0	nM	5.38	Antioxidant activity assessed as AAPH free radical scavenging activity measured ...	27267003
NON-PROTEIN TARGET	IC50	=	4310.0	nM	5.37	Antioxidant activity assessed as hydroxyl radical scavenging activity by chemilu...	20825224
NON-PROTEIN TARGET	IC50	=	4400.0	nM	5.36	Antioxidant activity assessed as hydroxyl radical scavenging activity by chemilu...	20056545
NON-PROTEIN TARGET	IC50	=	4700.0	nM	5.33	Antioxidant activity against cupric ion-induced lipid peroxidation in human LDL ...	9599270

Literature References

PubMed	DOI	Target Context	# Activities
27541262	10.1016/j.ejmech.2016.08.007	SH-SY5Y	18
31812794	10.1016/j.ejmech.2019.111916	No relevant target	18
27344490	10.1016/j.ejmech.2016.05.051	NON-PROTEIN TARGET	15
21420206	10.1016/j.ejmech.2011.03.003	SH-SY5Y	13
21843909	10.1016/j.ejmech.2011.07.041	NON-PROTEIN TARGET	12
19856923	10.1021/jm900628z	SH-SY5Y	12
24507926	10.1016/j.bmcl.2014.01.045	NON-PROTEIN TARGET	10
28242549	10.1016/j.ejmech.2017.02.042	HT-22	9
20926162	10.1016/j.ejmech.2010.09.039	SH-SY5Y	9
28415050	10.1016/j.ejmech.2017.03.061	No relevant target	8
29110988	10.1016/j.bmcl.2017.10.045	No relevant target	8
24858540	10.1016/j.ejmech.2014.04.075	SH-SY5Y	7
27288181	10.1016/j.bmc.2016.05.067	NON-PROTEIN TARGET	6
27765508	10.1016/j.bmcl.2016.10.012	No relevant target	6
26068053	10.1021/acs.jmedchem.5b00272	SH-SY5Y	6
28434766	10.1016/j.bmcl.2017.04.044	No relevant target	6
29126727	10.1016/j.ejmech.2017.10.050	No relevant target	5
15896960	10.1016/j.bmcl.2005.04.043	Rattus norvegicus	5
17444626	10.1021/jm061173n	NON-PROTEIN TARGET	5
11755356	10.1016/s0960-894x(01)00716-8	Bos taurus	5

Data from ChEMBL 36 via Core Engine