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Compound Detail

CHEMBL3590426

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CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590426
Phase Preclinical
Structure Type MOL
InChI Key HJBMFBWLCUPWEB-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
1.97
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H28N2O4
MW 288.39
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.09

Activity Summary

IC50 6 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 7.1 6.1033 79.0 3
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 5.03 5.03 9240.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 4.54 4.54 28900.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 79.0 nM 7.1 Inhibition of C-terminal FLAG-tagged human KDM5A expressed in Sf9 cells pre-incu... 30928196
Lysine-specific demethylase 5A IC50 = 2300.0 nM 5.64 Inhibition of JARID1A (unknown origin) using biotinylated H3K9mel peptide after ... 26101571
Lysine-specific demethylase 5A IC50 = 2700.0 nM 5.57 Inhibition of human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed ... 30745098
Lysine-specific demethylase 5B IC50 = 9240.0 nM 5.03 Inhibition of human N-terminal FLAG/His-tagged KDM5B (2 to 751 residues) express... 30745098
Lysine-specific demethylase 5C IC50 = 28900.0 nM 4.54 Inhibition of full-length human N-terminal FLAG/His-tagged KDM5C (2 to 1560 resi... 30745098
Lysine-specific demethylase 4C IC50 = 37000.0 nM 4.43 Inhibition of JMJD2C (unknown origin) using H3K9mel peptide 26101571

Literature References

PubMed DOI Target Context # Activities
26101571 10.1021/acsmedchemlett.5b00083 Lysine-specific demethylase 5A 3
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 5A 3
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 2A 2
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 3A 2
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 4A 2
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 6B 2
30745098 10.1016/j.bmc.2019.02.006 Histone lysine demethylase PHF8 2
26101571 10.1021/acsmedchemlett.5b00083 Lysine-specific demethylase 4C 1
26101571 10.1021/acsmedchemlett.5b00083 Lysine-specific demethylase 3A 1
26101571 10.1021/acsmedchemlett.5b00083 Histone lysine demethylase PHF8 1
26101571 10.1021/acsmedchemlett.5b00083 Histone deacetylase 1 1
30928196 10.1016/j.bmcl.2019.03.028 Lysine-specific demethylase 5A 1
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 5B 1
30745098 10.1016/j.bmc.2019.02.006 Lysine-specific demethylase 5C 1

Data from ChEMBL 36 via Core Engine