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Compound Detail

CHEMBL5182027

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N.O=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182027
Phase Preclinical
Structure Type MOL
InChI Key MVHXINROGSSELN-UHFFFAOYSA-N
Parent Compound CHEMBL5221646
Active Moiety CHEMBL5221646
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

388.2
MW (Da)
4.73
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17BrN2O4
MW 405.25
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.76

Activity Summary

IC50 5 meas. best 6.22
Ki 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.22 6.22 600.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 Ki 6.05 6.05 900.0 1
2-Hydroxyacid oxidase 1
CHEMBL4229
 Ki 5.96 5.96 1100.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 5.96 5.96 1100.0 1
2-Hydroxyacid oxidase 1
CHEMBL4295985
 IC50 5.51 5.51 3100.0 1
2-Hydroxyacid oxidase 1
CHEMBL4229
 IC50 5.38 5.38 4200.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain IC50 = 600.0 nM 6.22 Inhibition of human recombinant LDHA using pyruvate as substrate preincubated fo... 35500475
L-lactate dehydrogenase A chain Ki = 900.0 nM 6.05 Non-competitive inhibition of human recombinant LDHA assessed as inhibition cons... 35500475
L-lactate dehydrogenase B chain IC50 = 1100.0 nM 5.96 Inhibition of human recombinant LDHB using pyruvate as substrate preincubated fo... 35500475
2-Hydroxyacid oxidase 1 Ki = 1100.0 nM 5.96 Non-competitive mixed inhibition of N-terminal His-tagged human recombinant glyc... 35500475
2-Hydroxyacid oxidase 1 IC50 = 3100.0 nM 5.51 Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expresse... 35500475
2-Hydroxyacid oxidase 1 IC50 = 4200.0 nM 5.38 Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expresse... 35500475
Prostaglandin G/H synthase 2 IC50 = 35000.0 nM 4.46 Inhibition of human COX-2 using arachidonic acid as substrate measured every 60 ... 35500475

Literature References

PubMed DOI Target Context # Activities
35500475 10.1016/j.ejmech.2022.114396 Unchecked 7
35500475 10.1016/j.ejmech.2022.114396 2-Hydroxyacid oxidase 1 6
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
35500475 10.1016/j.ejmech.2022.114396 Prostaglandin G/H synthase 2 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