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Compound Detail

CHEMBL15976

OXAMATE
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Basic Information

ChEMBL ID CHEMBL15976
Name OXAMATE
Phase Preclinical
Structure Type MOL
InChI Key SOWBFZRMHSNYGE-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

89.0
MW (Da)
-1.44
ALogP
2
HBA
2
HBD
80.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C2H3NO3
MW 89.05
Aromatic Rings 0
Heavy Atoms 6
NP-Likeness 0.33

Activity Summary

IC50 9 meas. best 5.58
Ki 7 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2660.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 Ki 4.58 4.58 26000.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 4.47 4.47 33800.0 2
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 4.24 4.24 57200.0 2
L-lactate dehydrogenase B chain
CHEMBL4940
 Ki 4.03 4.03 94400.0 2
Lactate dehydrogenase
CHEMBL6071
 IC50 4.03 4.03 92500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2660.0 nM 5.58 Inhibition of Plasmodium falciparum MDH 34687983
L-lactate dehydrogenase A chain Ki = 26000.0 nM 4.58 Inhibition of human LDH-A 23302067
L-lactate dehydrogenase B chain IC50 = 33800.0 nM 4.47 Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expr... 23628333
L-lactate dehydrogenase B chain IC50 = 33800.0 nM 4.47 Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint ... 25037916
L-lactate dehydrogenase A chain IC50 = 57200.0 nM 4.24 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333
L-lactate dehydrogenase A chain IC50 = 57200.0 nM 4.24 Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint ... 25037916
Lactate dehydrogenase IC50 = 92500.0 nM 4.03 Inhibition of Plasmodium falciparum LDH 17636950
L-lactate dehydrogenase B chain Ki = 94400.0 nM 4.03 Competitive inhibition of human LDH1 in presence of NADH 26340601
L-lactate dehydrogenase B chain Ki = 94400.0 nM 4.03 Inhibition of human LDHB 30108883

Literature References

PubMed DOI Target Context # Activities
23302067 10.1021/jm3014844 L-lactate dehydrogenase A chain 3
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase B chain 1
34687983 10.1016/j.bmc.2021.116458 Unchecked 1
30108883 10.1039/C7MD00222J L-lactate dehydrogenase A chain 1
30108883 10.1039/C7MD00222J L-lactate dehydrogenase B chain 1
26340601 10.1021/acs.jmedchem.5b00168 L-lactate dehydrogenase B chain 1
26340601 10.1021/acs.jmedchem.5b00168 L-lactate dehydrogenase A chain 1
26597536 10.1016/j.bmcl.2015.11.025 L-lactate dehydrogenase A chain 1
25037916 10.1016/j.bmcl.2014.06.076 HCC1954 1
25037916 10.1016/j.bmcl.2014.06.076 L-lactate dehydrogenase A chain 1
25037916 10.1016/j.bmcl.2014.06.076 L-lactate dehydrogenase B chain 1
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase A chain 1
6276545 10.1021/jm00344a004 4-aminobutyrate aminotransferase, mitochondrial 1
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase 1
11101640 10.1111/j.1469-7793.2000.00285.x Monocarboxylate transporter 4 1
21332213 10.1021/jm101007q L-lactate dehydrogenase A chain 1
17636950 10.1021/jm070336k Malate dehydrogenase, cytoplasmic 1
17636950 10.1021/jm070336k Malate dehydrogenase, mitochondrial 1
17636950 10.1021/jm070336k Malate dehydrogenase 1
17636950 10.1021/jm070336k Unchecked 1

Data from ChEMBL 36 via Core Engine