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Compound Detail

CHEMBL4247590

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O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4247590
Phase Preclinical
Structure Type MOL
InChI Key CYEKBFDCMORSFM-UHFFFAOYSA-N
5
Targets
17
Activities
3
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

232.2
MW (Da)
2.16
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8O5
MW 232.19
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.02

Activity Summary

EC50 7 meas. best 5.75
IC50 5 meas. best 4.88
Ki 5 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 Ki 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 EC50 5.75 5.5025 1800.0 4
2-Hydroxyacid oxidase 1
CHEMBL4295985
 EC50 5.46 5.1633 3450.0 3
2-Hydroxyacid oxidase 1
CHEMBL4295985
 Ki 5.1 4.715 7900.0 2
L-lactate dehydrogenase B chain
CHEMBL4940
 Ki 4.89 4.89 12900.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 4.88 4.88 13200.0 1
2-Hydroxyacid oxidase 1
CHEMBL4295985
 IC50 4.84 4.63 14400.0 2
2-Hydroxyacid oxidase 1
CHEMBL4229
 Ki 4.74 4.74 18200.0 1
2-Hydroxyacid oxidase 1
CHEMBL4229
 IC50 4.55 4.55 28200.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 4.54 4.54 29000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2217 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain Ki = 1400.0 nM 5.85 Non-competitive inhibition of human recombinant LDHA assessed as inhibition cons... 35500475
Unchecked EC50 = 1800.0 nM 5.75 Inhibition of GO/LDHA in hyperoxaluric-primary hepatocyte isolated from Grhpr-kn... 35500475
Unchecked EC50 = 1900.0 nM 5.72 Inhibition of GO/LDHA in hyperoxaluric-primary hepatocyte isolated from Grhpr-kn... 35500475
2-Hydroxyacid oxidase 1 EC50 = 3450.0 nM 5.46 Inhibition of glycolate oxidase in C57BL/6 Agxt1-/- mouse hepatocytes using glyc... 30028141
Unchecked EC50 = 3500.0 nM 5.46 Inhibition of GO/LDHA in hyperoxaluric-primary hepatocyte isolated from Agxt1 kn... 35500475
2-Hydroxyacid oxidase 1 Ki = 7900.0 nM 5.1 Non-competitive mixed inhibition of N-terminal His-tagged mouse recombinant glyc... 35500475
2-Hydroxyacid oxidase 1 EC50 = 8360.0 nM 5.08 Inhibition of glycolate oxidase in C57BL/6 Agxt1-/- mouse hepatocytes using glyc... 30028141
Unchecked EC50 = 8400.0 nM 5.08 Inhibition of GO/LDHA in hyperoxaluric-primary hepatocyte isolated from Agxt1 kn... 35500475
2-Hydroxyacid oxidase 1 EC50 = 11190.0 nM 4.95 Inhibition of glycolate oxidase in C57BL/6 Agxt1-/- mouse hepatocytes using glyc... 30028141
L-lactate dehydrogenase B chain Ki = 12900.0 nM 4.89 Non-competitive inhibition of human recombinant LDHB assessed as inhibition cons... 35500475
L-lactate dehydrogenase A chain IC50 = 13200.0 nM 4.88 Inhibition of human recombinant LDHA using pyruvate as substrate preincubated fo... 35500475
2-Hydroxyacid oxidase 1 IC50 = 14400.0 nM 4.84 Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expresse... 35500475
2-Hydroxyacid oxidase 1 Ki = 18200.0 nM 4.74 Non-competitive mixed inhibition of N-terminal His-tagged human recombinant glyc... 35500475
2-Hydroxyacid oxidase 1 IC50 = 28200.0 nM 4.55 Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expresse... 35500475
L-lactate dehydrogenase B chain IC50 = 29000.0 nM 4.54 Inhibition of human recombinant LDHB using pyruvate as substrate preincubated fo... 35500475
2-Hydroxyacid oxidase 1 IC50 = 38200.0 nM 4.42 Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli ... 30028141
2-Hydroxyacid oxidase 1 Ki = 47200.0 nM 4.33 Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli ... 30028141

Literature References

PubMed DOI Target Context # Activities
30028141 10.1021/acs.jmedchem.8b00399 2-Hydroxyacid oxidase 1 12
35500475 10.1016/j.ejmech.2022.114396 Unchecked 12
35500475 10.1016/j.ejmech.2022.114396 2-Hydroxyacid oxidase 1 8
30028141 10.1021/acs.jmedchem.8b00399 ADMET 4
35500475 10.1016/j.ejmech.2022.114396 L-lactate dehydrogenase A chain 3
35500475 10.1016/j.ejmech.2022.114396 Hepatocyte 3
35500475 10.1016/j.ejmech.2022.114396 THP-1 3
35500475 10.1016/j.ejmech.2022.114396 L-lactate dehydrogenase B chain 2
30028141 10.1021/acs.jmedchem.8b00399 Hepatocyte 1
35500475 10.1016/j.ejmech.2022.114396 HEK293 1
35500475 10.1016/j.ejmech.2022.114396 786-0 1

Data from ChEMBL 36 via Core Engine