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Compound Detail

CHEMBL2164243

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CN(C)NC(=O)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164243
Phase Preclinical
Structure Type MOL
InChI Key NOQGZXFMHARMLW-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

160.2
MW (Da)
-0.56
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.54
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 C6H12N2O3
MW 160.17
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness -0.22

Activity Summary

IC50 10 meas. best 6.26
Ki 2 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone lysine demethylase PHF8
CHEMBL1938212
 IC50 6.26 5.7467 550.0 3
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.82 5.82 1500.0 3
Lysine-specific demethylase 2A
CHEMBL1938210
 Ki 5.71 4.89 1970.0 2
Lysine-specific demethylase 7A
CHEMBL2163177
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone lysine demethylase PHF8 IC50 = 550.0 nM 6.26 Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine pepti... 22724510
Histone lysine demethylase PHF8 IC50 = 550.0 nM 6.26 Inhibition of KDM7B (unknown origin) by alphascreen assay 23964788
Lysine-specific demethylase 2A IC50 = 1500.0 nM 5.82 Inhibition of human KDM2A expressed in Escherichia coli by formaldehyde dehydrog... 22724510
Lysine-specific demethylase 2A IC50 = 1500.0 nM 5.82 Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine pept... 22724510
Lysine-specific demethylase 2A IC50 = 1500.0 nM 5.82 Inhibition of KDM2A (unknown origin) 23964788
Lysine-specific demethylase 2A Ki = 1970.0 nM 5.71 Competitive inhibition of human KDM2A expressed in Escherichia coli using 2-oxog... 22724510
Lysine-specific demethylase 7A IC50 = 2100.0 nM 5.68 Inhibition of human KDM7A catalytic domain expressed in Escherichia coli by MALD... 22724510
Histone lysine demethylase PHF8 IC50 = 19000.0 nM 4.72 Inhibition of KDM7B (unknown origin) using H3K4me3K9me2 and 2-oxoglutarate as su... 23964788
Lysine-specific demethylase 2A Ki = 85000.0 nM 4.07 Mixed type inhibition of human KDM2A expressed in Escherichia coli assessed inhi... 22724510

Literature References

PubMed DOI Target Context # Activities
22724510 10.1021/jm300677j Unchecked 13
22724510 10.1021/jm300677j Lysine-specific demethylase 2A 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
23964788 10.1021/jm400624b Histone lysine demethylase PHF8 2
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 Lysine-specific demethylase 7A 1
22724510 10.1021/jm300677j Histone lysine demethylase PHF8 1
23964788 10.1021/jm400624b Lysine-specific demethylase 6A 1
23964788 10.1021/jm400624b Lysine-specific demethylase 2A 1
22724510 10.1021/jm300677j Hypoxia-inducible factor 1-alpha inhibitor 1
23964788 10.1021/jm400624b Lysine-specific demethylase 5A 1
23964788 10.1021/jm400624b Lysine-specific demethylase 4C 1
23964788 10.1021/jm400624b Lysine-specific demethylase 4A 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30737136 10.1016/j.bmc.2019.01.018 Prolyl 4-hydroxylase 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
22724510 10.1021/jm300677j Egl nine homolog 1 1

Data from ChEMBL 36 via Core Engine