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Compound Detail

CHEMBL5180187

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N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180187
Phase Preclinical
Structure Type MOL
InChI Key JLHIULJMKCWQDF-UHFFFAOYSA-N
Parent Compound CHEMBL5221507
Active Moiety CHEMBL5221507
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

539.5
MW (Da)
6.22
ALogP
7
HBA
4
HBD
144.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31N3O8
MW 573.60
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.47

Activity Summary

IC50 5 meas. best 6.7
Ki 3 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-lactate dehydrogenase A chain
CHEMBL4835
 Ki 7.05 7.05 90.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 6.7 6.7 200.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.4 6.4 400.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 Ki 6.16 6.16 700.0 1
2-Hydroxyacid oxidase 1
CHEMBL4229
 IC50 5.82 5.82 1500.0 1
2-Hydroxyacid oxidase 1
CHEMBL4295985
 IC50 5.75 5.75 1800.0 1
2-Hydroxyacid oxidase 1
CHEMBL4229
 Ki 5.64 5.64 2300.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-lactate dehydrogenase A chain Ki = 90.0 nM 7.05 Non-competitive inhibition of human recombinant LDHA assessed as inhibition cons... 35500475
L-lactate dehydrogenase B chain IC50 = 200.0 nM 6.7 Inhibition of human recombinant LDHB using pyruvate as substrate preincubated fo... 35500475
L-lactate dehydrogenase A chain IC50 = 400.0 nM 6.4 Inhibition of human recombinant LDHA using pyruvate as substrate preincubated fo... 35500475
L-lactate dehydrogenase B chain Ki = 700.0 nM 6.16 Non-competitive inhibition of human recombinant LDHB assessed as inhibition cons... 35500475
2-Hydroxyacid oxidase 1 IC50 = 1500.0 nM 5.82 Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expresse... 35500475
2-Hydroxyacid oxidase 1 IC50 = 1800.0 nM 5.75 Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expresse... 35500475
2-Hydroxyacid oxidase 1 Ki = 2300.0 nM 5.64 Non-competitive mixed inhibition of N-terminal His-tagged human recombinant glyc... 35500475
Prostaglandin G/H synthase 1 IC50 = 24000.0 nM 4.62 Inhibition of ovine COX-1 using arachidonic acid as substrate measured every 60 ... 35500475

Literature References

PubMed DOI Target Context # Activities
35500475 10.1016/j.ejmech.2022.114396 2-Hydroxyacid oxidase 1 8
35500475 10.1016/j.ejmech.2022.114396 Unchecked 7
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 1 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