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Compound Detail

CHEMBL1615211

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

Basic Information

ChEMBL ID CHEMBL1615211
Phase Preclinical
Structure Type MOL
InChI Key HWXBTNAVRSUOJR-VKHMYHEASA-N
5
Targets
23
Activities
2
Assay Types
0
PK Parameters
19
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 19 meas. best 5.87
Ki 4 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.87 5.4333 1349.0 3
Unchecked
CHEMBL612545
 Ki 5.22 5.22 6000.0 1
Methylcytosine dioxygenase TET2
CHEMBL4523344
 IC50 4.89 4.89 12882.5 2
Methylcytosine dioxygenase TET2
CHEMBL4523344
 Ki 4.72 4.72 19000.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.58 4.58 26000.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.32 4.32 48000.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.01 4.01 97000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1348.96 nM 5.87 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Unchecked Ki = 6000.0 nM 5.22 Competitive inhibition of N-terminal His-tagged recombinant human TET2 catalytic... 38294854
Unchecked IC50 = 6165.95 nM 5.21 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Methylcytosine dioxygenase TET2 IC50 = 12882.5 nM 4.89 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Methylcytosine dioxygenase TET2 IC50 = 13000.0 nM 4.89 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Methylcytosine dioxygenase TET2 Ki = 19000.0 nM 4.72 Competitive inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to... 38294854
Lysine-specific demethylase 4A IC50 = 26000.0 nM 4.58 Inhibition of KDM4A 21955276
Lysine-specific demethylase 2A IC50 = 48000.0 nM 4.32 Inhibition of KDM2A 21955276
Lysine-specific demethylase 4C IC50 = 97000.0 nM 4.01 Inhibition of KDM4C 21955276

Literature References

PubMed DOI Target Context # Activities
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 5
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 3
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 3
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET3 2
34792334 10.1021/acs.jmedchem.1c01694 DNA oxidative demethylase ALKBH2 1
32883639 10.1016/j.ejmech.2020.112760 Lysine-specific demethylase 5B 1
34792334 10.1021/acs.jmedchem.1c01694 Egl nine homolog 1 1
34792334 10.1021/acs.jmedchem.1c01694 Hypoxia-inducible factor 1-alpha inhibitor 1
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 1
34792334 10.1021/acs.jmedchem.1c01694 Unchecked 1
21571536 10.1016/j.bmc.2011.04.045 Solute carrier family 22 member 6 1
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 1
34029087 10.1021/acs.jmedchem.1c00415 Hypoxia-inducible factor 1-alpha inhibitor 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
21955276 10.1021/jm201048w Lysine-specific demethylase 2A 1
21955276 10.1021/jm201048w Lysine-specific demethylase 4A 1

Data from ChEMBL 36 via Core Engine