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Compound Detail

CHEMBL5177237

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CCN(CC)CC.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccco3)o2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177237
Phase Preclinical
Structure Type MOL
InChI Key DWLBYTCTLVBDCO-UHFFFAOYSA-N
Parent Compound CHEMBL5221498
Active Moiety CHEMBL5221498
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
5.15
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N2O5
MW 504.63
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

IC50 4 meas. best 5.64
EC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.3 6.26 500.0 2
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 5.64 5.64 2300.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 5.37 5.37 4300.0 1
2-Hydroxyacid oxidase 1
CHEMBL4295985
 IC50 5.1 5.1 8000.0 1
2-Hydroxyacid oxidase 1
CHEMBL4229
 IC50 4.78 4.78 16800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 500.0 nM 6.3 Inhibition of GO/LDHA in hyperoxaluric-primary hepatocyte isolated from Agxt1 kn... 35500475
Unchecked EC50 = 600.0 nM 6.22 Inhibition of GO/LDHA in hyperoxaluric-primary hepatocyte isolated from Agxt1 kn... 35500475
L-lactate dehydrogenase A chain IC50 = 2300.0 nM 5.64 Inhibition of human recombinant LDHA using pyruvate as substrate preincubated fo... 35500475
L-lactate dehydrogenase B chain IC50 = 4300.0 nM 5.37 Inhibition of human recombinant LDHB using pyruvate as substrate preincubated fo... 35500475
2-Hydroxyacid oxidase 1 IC50 = 8000.0 nM 5.1 Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expresse... 35500475
2-Hydroxyacid oxidase 1 IC50 = 16800.0 nM 4.78 Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expresse... 35500475

Literature References

PubMed DOI Target Context # Activities
35500475 10.1016/j.ejmech.2022.114396 Unchecked 9
35500475 10.1016/j.ejmech.2022.114396 Hepatocyte 3
35500475 10.1016/j.ejmech.2022.114396 2-Hydroxyacid oxidase 1 2
35500475 10.1016/j.ejmech.2022.114396 L-lactate dehydrogenase A chain 1
35500475 10.1016/j.ejmech.2022.114396 L-lactate dehydrogenase B chain 1

Data from ChEMBL 36 via Core Engine