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Compound Detail

CHEMBL1614745

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O=C(O)CC[C@@H](O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1614745
Phase Preclinical
Structure Type MOL
InChI Key HWXBTNAVRSUOJR-GSVOUGTGSA-N
6
Targets
36
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

148.1
MW (Da)
-0.70
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H8O5
MW 148.11
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 1.52

Activity Summary

IC50 28 meas. best 5.93
Ki 8 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.93 5.4033 1174.9 3
Unchecked
CHEMBL612545
 Ki 4.92 4.92 12000.0 1
Methylcytosine dioxygenase TET2
CHEMBL4523344
 IC50 4.89 4.85 13000.0 2
Lysine-specific demethylase 4A
CHEMBL5896
 Ki 4.89 4.89 13000.0 1
Methylcytosine dioxygenase TET2
CHEMBL4523344
 Ki 4.64 4.64 23000.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.62 4.62 24000.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 Ki 4.13 4.13 74000.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.1 4.1 79000.0 1
Methylcytosine dioxygenase TET3
CHEMBL4879414
 IC50 4.02 4.02 95499.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1174.9 nM 5.93 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Unchecked IC50 = 7244.36 nM 5.14 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Unchecked IC50 = 7200.0 nM 5.14 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Unchecked Ki = 12000.0 nM 4.92 Competitive inhibition of N-terminal His-tagged recombinant human TET2 catalytic... 38294854
Methylcytosine dioxygenase TET2 IC50 = 13000.0 nM 4.89 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Lysine-specific demethylase 4A Ki = 13000.0 nM 4.89 Inhibition of KDM4A (unknown origin) 38294854
Methylcytosine dioxygenase TET2 IC50 = 15488.17 nM 4.81 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Methylcytosine dioxygenase TET2 Ki = 23000.0 nM 4.64 Competitive inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to... 38294854
Lysine-specific demethylase 4A IC50 = 24000.0 nM 4.62 Inhibition of KDM4A 21955276
Lysine-specific demethylase 2A Ki = 74000.0 nM 4.13 Inhibition of KDM2A (unknown origin) 38294854
Lysine-specific demethylase 4C IC50 = 79000.0 nM 4.1 Inhibition of KDM4C 21955276
Methylcytosine dioxygenase TET3 IC50 = 95499.26 nM 4.02 Inhibition of human TET3 catalytic domain (E824 to I1795 residues) expressed in ... 38294854

Literature References

PubMed DOI Target Context # Activities
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 6
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 4
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 4
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET3 2
27980707 10.1021/acsmedchemlett.5b00366 Unchecked 2
38294854 10.1021/acs.jmedchem.3c01820 Lysine-specific demethylase 2A 2
33894507 10.1016/j.bmc.2021.116141 Methylcytosine dioxygenase TET2 2
33894507 10.1016/j.bmc.2021.116141 Methylcytosine dioxygenase TET1 2
38294854 10.1021/acs.jmedchem.3c01820 DNA oxidative demethylase ALKBH2 2
38294854 10.1021/acs.jmedchem.3c01820 Lysine-specific demethylase 5B 2
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 1
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 1
34792334 10.1021/acs.jmedchem.1c01694 Unchecked 1
34792334 10.1021/acs.jmedchem.1c01694 DNA oxidative demethylase ALKBH2 1
21955276 10.1021/jm201048w Lysine-specific demethylase 4A 1
38805939 10.1016/j.ejmech.2024.116526 Alpha-ketoglutarate-dependent dioxygenase FTO 1
33894507 10.1016/j.bmc.2021.116141 Unchecked 1
30737136 10.1016/j.bmc.2019.01.018 Prolyl 4-hydroxylase 1
23547775 10.1021/jm400193d Alpha-ketoglutarate-dependent dioxygenase FTO 1
21955276 10.1021/jm201048w Lysine-specific demethylase 4C 1

Data from ChEMBL 36 via Core Engine