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Compound Detail

CHEMBL3409369

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COc1cc(/C=C/c2nc3ccccc3n(CC(=O)O)c2=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409369
Phase Preclinical
Structure Type MOL
InChI Key BFOSJHHYUOYEGL-SOFGYWHQSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.37
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O5
MW 352.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.33

Activity Summary

IC50 5 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 6.38 6.38 419.0 2
Unchecked
CHEMBL612545
 IC50 6.38 6.38 419.0 1
No relevant target
CHEMBL2362975
 IC50 4.62 4.62 24100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 419.0 nM 6.38 Inhibition of Wistar rat lenses ALR2 using D,L-glyceraldehyde as substrate prein... 25602762
Aldo-keto reductase family 1 member B1 IC50 = 419.0 nM 6.38 Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincuba... 30858026
Unchecked IC50 = 419.0 nM 6.38 Inhibition of ALR2 (unknown origin) 34998058
No relevant target IC50 = 24100.0 nM 4.62 Antioxidant activity assessed as DPPH scavenging activity after 30 mins by UV sp... 25602762
No relevant target IC50 = 24100.0 nM 4.62 Antioxidant activity assessed as DPPH radical scavenging activity 34998058

Literature References

PubMed DOI Target Context # Activities
30858026 10.1016/j.bmc.2019.03.015 No relevant target 5
25602762 10.1021/jm501484b No relevant target 4
34998058 10.1016/j.ejmech.2021.114085 No relevant target 4
25602762 10.1021/jm501484b Aldo-keto reductase family 1 member B1 2
34998058 10.1016/j.ejmech.2021.114085 Unchecked 2
25602762 10.1021/jm501484b Brain 1
30858026 10.1016/j.bmc.2019.03.015 Aldo-keto reductase family 1 member B1 1
30858026 10.1016/j.bmc.2019.03.015 Brain 1

Data from ChEMBL 36 via Core Engine