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Compound Detail

CHEMBL10372

ZOPOLRESTAT
🧪 Phase II
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🧪 Phase II
O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10372
Name ZOPOLRESTAT
Phase Phase II
Structure Type MOL
InChI Key BCSVCWVQNOXFGL-UHFFFAOYSA-N

Known Names

Alond CP-73,850 CP-73850 Zopolrestat
8
Targets
33
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

419.4
MW (Da)
3.70
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -stat
USAN Year 1990

Extended Properties

Molecular Formula C19H12F3N3O3S
MW 419.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.90

Activity Summary

IC50 31 meas. best 8.72
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lactoylglutathione lyase
CHEMBL2424
 Ki 8.92 8.92 1.2 1
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 8.72 7.9542 1.9 19
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 8.3 7.9975 5.0 4
Aldo-keto reductase family 1 member B1
CHEMBL1900
 Ki 7.72 7.72 19.0 1
Aldo-keto reductase family 1 member B7
CHEMBL3421523
 IC50 7.31 7.31 49.0 1
Rattus norvegicus
CHEMBL376
 IC50 6.66 6.66 220.0 1
Homo sapiens
CHEMBL372
 IC50 6.46 6.46 350.0 1
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 6.21 5.92 620.0 2
Aldo-keto reductase family 1 member A1
CHEMBL2246
 IC50 5.57 4.99 2700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lactoylglutathione lyase Ki = 1.2 nM 8.92 Inhibition of human Glyoxalase-1 using GSH and MGO as substrate by Dixon plot an... 31879183
Aldo-keto reductase family 1 member B1 IC50 = 1.9 nM 8.72 Compound was tested for the inhibition of the human placental aldose reductase u... 1899452
Aldo-keto reductase family 1 member B1 IC50 = 2.1 nM 8.68 Inhibition of human placenta Aldose reductase 31401008
Aldo-keto reductase family 1 member B1 IC50 = 3.1 nM 8.51 In vitro inhibitory activity against aldose reductase isolated from human placen... 1738141
Aldo-keto reductase family 1 member B1 IC50 = 3.1 nM 8.51 Inhibitory activity against aldose reductase enzyme 12540241
Aldo-keto reductase family 1 member B1 IC50 = 3.1 nM 8.51 Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human... 1899452
Aldo-keto reductase family 1 member B1 IC50 = 3.1 nM 8.51 Inhibition of human placental aldose reductase using glyceraldehyde as substrate... 28759875
Aldo-keto reductase family 1 member B1 IC50 = 4.0 nM 8.4 Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat 12773033
Aldo-keto reductase family 1 member B1 IC50 = 4.0 nM 8.4 In vitro inhibitroy concentration against Aldose reductase incubated at 24 degre... 16190759
Aldo-keto reductase family 1 member B1 IC50 = 4.8 nM 8.32 Inhibitory activity against aldose reductase isolated from human placenta 1613743
Aldo-keto reductase family 1 member B1 IC50 = 5.0 nM 8.3 Inhibition of Wistar rat lens aldose reductase 2 18395454
Aldo-keto reductase family 1 member B1 IC50 = 5.0 nM 8.3 Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as subst... 25695864
Aldo-keto reductase family 1 member B1 IC50 = 9.0 nM 8.05 In vitro inhibition of recombinant human aldose reductase expressed in Escherich... 15857120
Aldo-keto reductase family 1 member B1 IC50 = 10.0 nM 8.0 Compound was tested for the inhibition of the rat lens aldose reductase using th... 1899452
Aldo-keto reductase family 1 member B1 Ki = 19.0 nM 7.72 Compound was tested for the rate of reduction of glyceraldehyde by human placent... 1899452
Aldo-keto reductase family 1 member B1 IC50 = 24.8 nM 7.61 Inhibition of recombinant human AKR1B1 using D,L-glyceraldehyde as substrate 29074349
Aldo-keto reductase family 1 member B1 IC50 = 27.0 nM 7.57 Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-gly... 22263837
Aldo-keto reductase family 1 member B1 IC50 = 30.0 nM 7.52 Inhibition of human recombinant aldose reductase 18165015
Aldo-keto reductase family 1 member B1 IC50 = 36.4 nM 7.44 Inhibitory Activity against Human recombinant Aldose Reductase (wild type) 10737739
Aldo-keto reductase family 1 member B1 IC50 = 37.8 nM 7.42 Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction ... 31744675

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
1899452 10.1021/jm00105a018 Aldo-keto reductase family 1 member B1 6
1908522 10.1021/jm00112a029 Rattus norvegicus 5
10737739 10.1021/jm990168z Unchecked 4
1899452 10.1021/jm00105a018 No relevant target 4
20304656 10.1016/j.bmc.2010.02.050 Unchecked 3
12773033 10.1021/jm034065z Rattus norvegicus 3
31744675 10.1016/j.bmcl.2019.126815 Aldo-keto reductase family 1 member B1 3
1899452 10.1021/jm00105a018 Rattus norvegicus 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
12773033 10.1021/jm034065z No relevant target 2
15857120 10.1021/jm0492094 Rattus norvegicus 2
1908522 10.1021/jm00112a029 Aldo-keto reductase family 1 member B1 1
15857120 10.1021/jm0492094 Aldo-keto reductase family 1 member B1 1
1613743 10.1021/jm00090a002 Aldo-keto reductase family 1 member B1 1
12540241 10.1021/jm0209477 Aldo-keto reductase family 1 member B1 1
1738141 10.1021/jm00081a006 Rattus norvegicus 1
1738141 10.1021/jm00081a006 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine