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Compound Detail

CHEMBL134342

THIOCTIC ACID
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O=C(O)CCCC[C@@H]1CCSS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134342
Name THIOCTIC ACID
Phase Preclinical
Structure Type MOL
InChI Key AGBQKNBQESQNJD-SSDOTTSWSA-N
10
Targets
23
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.79
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H14O2S2
MW 206.33
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.93

Activity Summary

IC50 17 meas. best 9.0
EC50 5 meas. best 5.55
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 9.0 9.0 1.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.71 5.335 1950.0 2
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.55 5.55 2800.0 1
Caco-2
CHEMBL614058
 IC50 4.84 4.84 14280.0 1
HL-60
CHEMBL383
 IC50 4.79 4.79 16360.0 1
HT-29
CHEMBL384
 IC50 4.71 4.71 19600.0 1
TAR DNA-binding protein 43
CHEMBL2362981
 IC50 4.7 4.7 19952.6 1
LNCaP
CHEMBL612518
 IC50 4.26 4.26 54860.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.17 4.17 68000.0 2
No relevant target
CHEMBL2362975
 IC50 4.16 4.16 68900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 1.0 nM 9.0 Inhibition of human AchE 18181565
NON-PROTEIN TARGET IC50 = 1950.0 nM 5.71 Antioxidant activity assessed as hypochlorous acid scavenging activity by fluore... 19781949
Unchecked IC50 = 2400.0 nM 5.62 Hypochlorous acid scavenging activity assessed as inhibition of DHR oxidation 17624791
Nuclear receptor subfamily 1 group I member 2 EC50 = 2800.0 nM 5.55 Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay 20966043
NON-PROTEIN TARGET IC50 = 11000.0 nM 4.96 Antioxidant activity assessed as hydroxyl radical scavenging activity 19097798
Caco-2 IC50 = 14280.0 nM 4.84 Antiproliferative activity against human Caco2 cells after 72 hrs by MTT assay 29635169
HL-60 IC50 = 16360.0 nM 4.79 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 29635169
HT-29 IC50 = 19600.0 nM 4.71 Neuroprotective effect was measured by its ability to protect mouse hippocampal ... 12031315
TAR DNA-binding protein 43 IC50 = 19952.62 nM 4.7 Inhibition of TDP-43 (unknown origin) binding to RNA 31926785
LNCaP IC50 = 54860.0 nM 4.26 Antioxidant activity against formation of ROS was determined in t-BuOOH treated ... 15633998
NON-PROTEIN TARGET EC50 = 68000.0 nM 4.17 Cytoprotective activity in H2O2-induced human ECV304 cells assessed as prolifera... -
NON-PROTEIN TARGET EC50 = 68000.0 nM 4.17 Cytoprotective activity against H2O2-induced cytotoxicity in human EAhy926 cells... -
No relevant target IC50 = 68900.0 nM 4.16 Metal chelating activity assessed as inhibition of Cu2+ ion-induced oxidation of... 31683103

Literature References

PubMed DOI Target Context # Activities
27262426 10.1016/j.bmc.2016.05.045 Unchecked 24
21111517 10.1016/j.ejmech.2010.10.028 HT-29 15
25874330 10.1016/j.ejmech.2015.03.064 A549 10
23984871 10.1021/jm4005225 L6 10
15658850 10.1021/jm049112h Homo sapiens 7
33242575 10.1016/j.bmcl.2020.127709 HeLa 6
- 10.1039/C4MD00022F NON-PROTEIN TARGET 5
19232783 10.1016/j.ejmech.2008.12.027 NON-PROTEIN TARGET 5
17444626 10.1021/jm061173n NON-PROTEIN TARGET 5
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 5
20403695 10.1016/j.bmcl.2010.03.112 NON-PROTEIN TARGET 5
- 10.1039/C3MD20352B NON-PROTEIN TARGET 5
25874330 10.1016/j.ejmech.2015.03.064 MRC5 4
20403695 10.1016/j.bmcl.2010.03.112 KB 4
29763808 10.1016/j.ejmech.2018.04.058 PC-12 4
20403695 10.1016/j.bmcl.2010.03.112 PC-3 4
21183258 10.1016/j.ejmech.2010.11.021 RAW264.7 4
20403695 10.1016/j.bmcl.2010.03.112 NCI-H460 4
20403695 10.1016/j.bmcl.2010.03.112 Bel-7402 4
11708933 10.1021/jm010962w Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine