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Compound Detail

CHEMBL51979

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O=C(O)CCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51979
Phase Preclinical
Structure Type MOL
InChI Key AGEUQNZXCIVHPB-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

133.1
MW (Da)
-0.64
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C4H7NO4
MW 133.10
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 0.15

Activity Summary

IC50 9 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 6.4 6.4 400.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 6.37 6.37 430.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 5.96 5.96 1100.0 1
Histone lysine demethylase PHF8
CHEMBL1938212
 IC50 5.77 5.77 1700.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
Egl nine homolog 1
CHEMBL5697
 IC50 4.71 4.37 19600.0 2
Glutamate carboxypeptidase 2
CHEMBL1892
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4E IC50 = 400.0 nM 6.4 Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine pept... 22724510
Lysine-specific demethylase 2A IC50 = 430.0 nM 6.37 Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine pept... 22724510
Lysine-specific demethylase 6B IC50 = 1100.0 nM 5.96 Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using m... 22724510
Histone lysine demethylase PHF8 IC50 = 1700.0 nM 5.77 Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine pepti... 22724510
Lysine-specific demethylase 5C IC50 = 1900.0 nM 5.72 Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl l... 22724510
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of human KDM3A catalytic domain expressed in Sf9 cells methyl lysine ... 22724510
Egl nine homolog 1 IC50 = 19600.0 nM 4.71 Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based ass... 22724510
Glutamate carboxypeptidase 2 IC50 = 43000.0 nM 4.37 Inhibition of Glutamate carboxypeptidase II 12798312
Egl nine homolog 1 IC50 = 94000.0 nM 4.03 Inhibition of human PHD2 catalytic domain (181-426) by FRET assay 19775891

Literature References

PubMed DOI Target Context # Activities
17157014 10.1016/j.bmcl.2006.11.053 Unchecked 3
17157014 10.1016/j.bmcl.2006.11.053 Metallo-beta-lactamase type 2 2
12798312 10.1016/s0960-894x(03)00407-4 Glutamate carboxypeptidase 2 1
19775891 10.1016/j.bmcl.2009.09.005 Egl nine homolog 1 1
22724510 10.1021/jm300677j Gamma-butyrobetaine dioxygenase 1
22724510 10.1021/jm300677j Egl nine homolog 1 1
22724510 10.1021/jm300677j Hypoxia-inducible factor 1-alpha inhibitor 1
22724510 10.1021/jm300677j Lysine-specific demethylase 6B 1
22724510 10.1021/jm300677j Lysine-specific demethylase 5C 1
22724510 10.1021/jm300677j Lysine-specific demethylase 4E 1
22724510 10.1021/jm300677j Unchecked 1
22724510 10.1021/jm300677j Histone lysine demethylase PHF8 1
22724510 10.1021/jm300677j Lysine-specific demethylase 2A 1

Data from ChEMBL 36 via Core Engine