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Compound Detail

CHEMBL7679

PONALRESTAT
🧪 Phase II
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🧪 Phase II
O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7679
Name PONALRESTAT
Phase Phase II
Structure Type MOL
InChI Key LKBFFDOJUKLQNY-UHFFFAOYSA-N

Known Names

ICI 128,436 ICI-128436 Ponalrestat
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
19
Publications
3
Known Names

Molecular Properties

391.2
MW (Da)
2.97
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -stat
USAN Year 1988

Extended Properties

Molecular Formula C17H12BrFN2O3
MW 391.20
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.60

Activity Summary

IC50 14 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL3081
 IC50 8.15 7.79 7.0 2
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 7.8 7.1675 16.0 4
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 7.68 7.37 21.0 3
Aldo-keto reductase family 1 member B1
CHEMBL4559
 IC50 7.68 7.68 21.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.43 6.3767 37.0 3
Aldo-keto reductase family 1 member A1
CHEMBL4049
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 7.0 nM 8.15 Evaluated in vitro for the inhibition of Aldose reductase. 9822541
Aldo-keto reductase family 1 member B1 IC50 = 16.0 nM 7.8 Inhibitory activity against purified rat lens aldose reductase (RLAR) 8145228
Aldo-keto reductase family 1 member B1 IC50 = 20.0 nM 7.7 In vitro inhibition of Aldose reductase (AR) from rat lens (RL) 1956041
Aldo-keto reductase family 1 member B1 IC50 = 21.0 nM 7.68 Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human... 1899452
Aldo-keto reductase family 1 member B1 IC50 = 21.0 nM 7.68 In vitro inhibitory activity against aldose reductase in porcine lens. 9767647
Aldo-keto reductase family 1 member B1 IC50 = 28.0 nM 7.55 Inhibitory activity measured against rat lens aldose reductase using 3-pyridinec... 1900532
Aldo-keto reductase family 1 member B1 IC50 = 37.0 nM 7.43 In vitro Inhibition of aldose reductase was measured in isolated partially purif... 1908522
Rattus norvegicus IC50 = 37.0 nM 7.43 In vitro inhibition of sorbitol accumulation was measured in rat sciatic nerves ... 1908522
Aldo-keto reductase family 1 member B1 IC50 = 56.5 nM 7.25 Inhibition of aldose reductase 17870536
Aldo-keto reductase family 1 member B1 IC50 = 66.5 nM 7.18 Inhibitory Activity against Human recombinant Aldose Reductase (wild type) 10737739
Rattus norvegicus IC50 = 1400.0 nM 5.85 In vitro inhibition of sorbitol accumulation was measured in rat sciatic nerves ... 1908522
Rattus norvegicus IC50 = 1400.0 nM 5.85 In vivo inhibition of galactitol accumulation in sciatic nerves of rat at 5 mg/k... 1908522
Aldo-keto reductase family 1 member A1 IC50 = 2000.0 nM 5.7 Selectivity ratio measured as the IC50 ratio of aldehyde/aldose reductase values 1900532
Aldo-keto reductase family 1 member B1 IC50 = 2400.0 nM 5.62 In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat k... 1956041

Literature References

PubMed DOI Target Context # Activities
1613744 10.1021/jm00090a004 Rattus norvegicus 8
1908522 10.1021/jm00112a029 Rattus norvegicus 8
10737739 10.1021/jm990168z Unchecked 4
1956041 10.1021/jm00115a011 Aldo-keto reductase family 1 member B1 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
8145228 10.1021/jm00032a011 Aldo-keto reductase family 1 member B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
17870536 10.1016/j.bmc.2007.08.019 Aldo-keto reductase family 1 member B1 1
9767647 10.1021/jm9802968 Rattus norvegicus 1
9767647 10.1021/jm9802968 Aldo-keto reductase family 1 member B1 1
1899452 10.1021/jm00105a018 Aldo-keto reductase family 1 member B1 1
1908522 10.1021/jm00112a029 Aldo-keto reductase family 1 member B1 1
1900532 10.1021/jm00107a020 Unchecked 1
1900532 10.1021/jm00107a020 Aldo-keto reductase family 1 member A1 1
1900532 10.1021/jm00107a020 Aldo-keto reductase family 1 member B1 1
9822541 10.1021/jm9801399 Aldo-keto reductase family 1 member B1 1
10737739 10.1021/jm990168z Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine