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Compound Detail

CHEMBL269550

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CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269550
Phase Preclinical
Structure Type MOL
InChI Key IGYRPDIWSYGHMY-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
1.40
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15NO4
MW 261.28
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.60

Activity Summary

IC50 14 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 9.38 7.1883 0.4 6
Aldo-keto reductase family 1 member A1
CHEMBL4049
 IC50 9.32 7.38 0.5 2
Aldo-keto reductase family 1 member A1
CHEMBL3871
 IC50 7.55 5.6167 28.0 3
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 6.58 6.58 260.0 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 = 0.42 nM 9.38 Inhibitory activity was measured against rat lens aldose reductase in the presen... 1900532
Aldo-keto reductase family 1 member A1 IC50 = 0.48 nM 9.32 Inhibitory activity was measured against rat lens aldose reductase in the presen... 1900532
Aldo-keto reductase family 1 member B1 IC50 = 0.84 nM 9.08 Inhibitory activity was measured against rat lens aldose reductase in the presen... 1900532
Aldo-keto reductase family 1 member A1 IC50 = 28.0 nM 7.55 Inhibitory activity was measured against renal inner medulla aldehyde reductase 1900532
Aldo-keto reductase family 1 member B1 IC50 = 47.0 nM 7.33 Inhibitory activity measured against rat lens aldose reductase using 3-pyridinec... 1900532
Aldo-keto reductase family 1 member B1 IC50 = 110.0 nM 6.96 In vitro inhibitory activity against partially purified rat lens Aldose reductas... 8627616
Aldo-keto reductase family 1 member B1 IC50 = 260.0 nM 6.58 In vitro inhibition of human placental aldose reductase. 1900532
Aldo-keto reductase family 1 member B1 IC50 = 1320.0 nM 5.88 Percent inhibition of sorbitol accumulation in rat lens was measured 1900532
Aldo-keto reductase family 1 member A1 IC50 = 3650.0 nM 5.44 Inhibitory activity was measured against pig kidney aldehyde reductase in the pr... 1900532
Aldo-keto reductase family 1 member A1 IC50 = 14000.0 nM 4.85 Inhibitory activity was measured against whole kidney aldehyde reductase 1900532
Aldo-keto reductase family 1 member B1 IC50 = 32000.0 nM 4.5 In vitro inhibitory activity against rat kidney Aldehyde reductase 8627616
Aldo-keto reductase family 1 member A1 IC50 = 35430.0 nM 4.45 Inhibitory activity was measured against rat lens aldose reductase in the presen... 1900532

Literature References

PubMed DOI Target Context # Activities
1900532 10.1021/jm00107a020 Aldo-keto reductase family 1 member A1 10
1900532 10.1021/jm00107a020 Aldo-keto reductase family 1 member B1 5
1900532 10.1021/jm00107a020 Rattus norvegicus 2
8627616 10.1021/jm9508393 Aldo-keto reductase family 1 member B1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
1900532 10.1021/jm00107a020 Unchecked 1
8627616 10.1021/jm9508393 Unchecked 1

Data from ChEMBL 36 via Core Engine