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Compound Detail

CHEMBL7942

MALONIC ACID
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Basic Information

ChEMBL ID CHEMBL7942
Name MALONIC ACID
Phase Preclinical
Structure Type MOL
InChI Key OFOBLEOULBTSOW-UHFFFAOYSA-N
3
Targets
17
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

104.1
MW (Da)
-0.45
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C3H4O4
MW 104.06
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness 0.84

Activity Summary

IC50 8 meas. best 4.6
Ki 8 meas. best 4.57
Kd 1 meas. best 2.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine racemase
CHEMBL4460
 IC50 4.6 4.375 24900.0 2
Serine racemase
CHEMBL1075306
 Ki 4.57 4.36 27000.0 2
Serine racemase
CHEMBL4460
 Ki 4.48 4.2967 33000.0 3
Serine racemase
CHEMBL1075306
 IC50 4.17 4.17 67000.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 2.3 2.3 5000000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine racemase IC50 = 24900.0 nM 4.6 Inhibition of human recombinant N-terminal His-tagged serine racemase expressed ... 23391306
Serine racemase Ki = 27000.0 nM 4.57 Inhibition of mouse serine racemase by Lineweaver-Burk plot 25462239
Serine racemase Ki = 33000.0 nM 4.48 Binding affinity to serine recemase (unknown origin) 25066953
Serine racemase Ki = 59000.0 nM 4.23 Inhibition of human recombinant serine racemase expressed in Escherichia coli Ro... 26283510
Serine racemase Ki = 66000.0 nM 4.18 Inhibition of hexa-His-tagged purified human recombinant serine racemase express... 26283510
Serine racemase IC50 = 67000.0 nM 4.17 Inhibition of mouse serine racemase using L-serine substrate by reversed-phase H... 25462239
Serine racemase IC50 = 71000.0 nM 4.15 Inhibition of human SR extracted from Escherichia coli assessed as beta-eliminas... 39140049
Serine racemase Ki = 71000.0 nM 4.15 Inhibition of mouse recombinant serine racemase transfected in bacterial express... 19791805
L-lactate dehydrogenase A chain Kd = 5000000.0 nM 2.3 Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expres... 22417091

Literature References

PubMed DOI Target Context # Activities
26322531 10.1021/acs.jmedchem.5b00871 D-aspartate oxidase 7
26283510 10.1016/j.bmcl.2015.07.081 Serine racemase 3
25066953 10.1016/j.bmcl.2014.07.003 Serine racemase 3
7328595 10.1021/jm00140a003 Mus musculus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
28533113 10.1016/j.bmc.2017.05.011 Unchecked 2
26322531 10.1021/acs.jmedchem.5b00871 HeLa 2
25462239 10.1016/j.ejmech.2014.10.043 Serine racemase 2
23391306 10.1021/jm3017865 D-aspartate oxidase 2
23391306 10.1021/jm3017865 Serine racemase 2
23391306 10.1021/jm3017865 D-amino-acid oxidase 2
19595601 10.1016/j.bmc.2009.06.052 Unchecked 2
19595601 10.1016/j.bmc.2009.06.052 NADP-dependent malic enzyme, mitochondrial 2
22417091 10.1021/jm201734r L-lactate dehydrogenase A chain 1
19791805 10.1021/jm900775q Serine racemase 1
26322531 10.1021/acs.jmedchem.5b00871 D-amino-acid oxidase 1
28341401 10.1016/j.bmc.2017.03.024 HEK293 1
28341401 10.1016/j.bmc.2017.03.024 Pendrin 1
14613321 10.1021/jm020970s Proto-oncogene tyrosine-protein kinase Src 1
8676336 10.1021/jm950621g No relevant target 1

Data from ChEMBL 36 via Core Engine