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Compound Detail

CHEMBL56337

EPALRESTAT
💊 Approved Drug
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💊 Approved Drug
CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56337
Name EPALRESTAT
Phase Approved
Structure Type MOL
InChI Key CHNUOJQWGUIOLD-NFZZJPOKSA-N

Known Names

Aldonil Aldorin Epalrestat Kinedak Tanglin
15
Targets
74
Activities
1
Assay Types
2
PK Parameters
20
Publications
5
Known Names
2
Indications
1
Mechanisms

Molecular Properties

319.4
MW (Da)
2.92
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1992
Availability Unknown
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -stat

Extended Properties

Molecular Formula C15H13NO3S2
MW 319.41
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.11

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Aldose reductase inhibitor INHIBITOR Aldo-keto reductase family 1 member B1 ✓ ✓

Indications

Breast Neoplasms Charcot-Marie-Tooth Disease

Activity Summary

IC50 74 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 8.0 6.9077 10.0 13
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 8.0 6.8922 10.0 32
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.68 7.68 21.0 1
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 7.45 6.955 35.2 4
Unchecked
CHEMBL612545
 IC50 7.05 6.377 90.0 10
Aldo-keto reductase family 1 member B1
CHEMBL3081
 IC50 6.77 6.77 170.0 3
Aldo-keto reductase family 1 member A1
CHEMBL2246
 IC50 6.49 5.8833 325.0 3
Aldo-keto reductase family 1 member B7
CHEMBL3421523
 IC50 5.92 5.92 1198.0 1
Aldo-keto reductase family 1 member A1
CHEMBL3871
 IC50 5.82 5.82 1500.0 1
Aldo-keto reductase family 1 member A1
CHEMBL4049
 IC50 5.82 5.82 1500.0 1
ATP-binding cassette sub-family C member 4
CHEMBL1743128
 IC50 5.19 5.19 6500.0 1
Bile salt export pump
CHEMBL6020
 IC50 4.43 4.43 36800.0 1
ATP-binding cassette sub-family C member 3
CHEMBL5918
 IC50 4.34 4.34 45800.0 1
Sorbitol dehydrogenase
CHEMBL2275
 IC50 4.17 4.17 67700.0 1
ATP-binding cassette sub-family C member 2
CHEMBL5748
 IC50 4.07 4.07 84400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6400.98 ng.hr.mL-1 Homo sapiens
F 100.0 % Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 10.0 nM 8.0 Inhibition of crude aldose reductase of rat lens 3093680
Aldo-keto reductase family 1 member B1 IC50 = 10.0 nM 8.0 Inhibitory activity against aldose reductase enzyme 12540241
Aldo-keto reductase family 1 member B1 IC50 = 13.0 nM 7.89 Inhibitory activity measured against rat lens aldose reductase using 3-pyridinec... 1900532
Aldo-keto reductase family 1 member B1 IC50 = 21.0 nM 7.68 Inhibitory activity against rat lens aldose reductase(AR). 9057855
Aldo-keto reductase family 1 member B1 IC50 = 21.0 nM 7.68 In vitro inhibitory activity against partially purified rat lens Aldose reductas... 8627616
Aldo-keto reductase family 1 member B1 IC50 = 21.0 nM 7.68 Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escheri... 20304656
Glycogen synthase kinase-3 beta IC50 = 21.0 nM 7.68 Inhibition of human GSK-3beta 37536264
Aldo-keto reductase family 1 member B1 IC50 = 23.0 nM 7.64 Inhibitory activity against purified rat lens aldose reductase (RLAR) 8145228
Aldo-keto reductase family 1 member B1 IC50 = 31.0 nM 7.51 Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincuba... 30858026
Aldo-keto reductase family 1 member B1 IC50 = 32.0 nM 7.5 DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde) -
Aldo-keto reductase family 1 member B10 IC50 = 35.2 nM 7.45 Inhibition of AKR1B10 (unknown origin) pretreated with 0.25M DMSO followed by co... 31744675
Aldo-keto reductase family 1 member B10 IC50 = 39.3 nM 7.41 Inhibition of AKR1B10 (unknown origin) pretreated with 0.42M DMSO followed by co... 31744675
Aldo-keto reductase family 1 member B1 IC50 = 45.0 nM 7.35 Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated f... 33069078
Aldo-keto reductase family 1 member B1 IC50 = 66.5 nM 7.18 Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as subst... 27666634
Aldo-keto reductase family 1 member B1 IC50 = 67.0 nM 7.17 Inhibition of Sprague-Dawley rat lens aldose reductase 22264115
Aldo-keto reductase family 1 member B1 IC50 = 70.0 nM 7.16 Inhibition of rat lens aldose reductase 18298080
Aldo-keto reductase family 1 member B1 IC50 = 72.0 nM 7.14 Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate aft... 22209731
Aldo-keto reductase family 1 member B1 IC50 = 72.0 nM 7.14 Inhibition of aldose reductase in rat lens homogenates by fluorophotometer 12193020
Aldo-keto reductase family 1 member B1 IC50 = 81.0 nM 7.09 Inhibition of AKR1B1 in rat lenses 32192796
Aldo-keto reductase family 1 member B1 IC50 = 84.0 nM 7.08 Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate prein... 25602762

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 405
30818176 10.1016/j.ejmech.2019.02.036 Aldo-keto reductase family 1 member B1 19
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
33588177 10.1016/j.ejmech.2021.113269 Mus musculus 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
28802633 10.1016/j.bmcl.2017.08.002 HBZY-1 5
30818176 10.1016/j.ejmech.2019.02.036 HEK293 4
37468498 10.1038/s41467-023-40064-9 Bile acid receptor 4
35749671 10.1021/acs.jmedchem.2c00380 Unchecked 4
23956101 10.1093/toxsci/kft176 Unchecked 4
34175538 10.1016/j.ejmech.2021.113630 Unchecked 3
18267362 10.1016/j.bmc.2008.01.042 Jejunum 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 3
29074349 10.1016/j.bmc.2017.10.005 Aldo-keto reductase family 1 member B1 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
31744675 10.1016/j.bmcl.2019.126815 Aldo-keto reductase family 1 member B1 3
20304656 10.1016/j.bmc.2010.02.050 Unchecked 3
32192796 10.1016/j.bmcl.2020.127101 No relevant target 3
20805028 10.1016/j.bmcl.2010.08.038 Unchecked 3

Data from ChEMBL 36 via Core Engine