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Compound Detail

CHEMBL1229308

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

Basic Information

ChEMBL ID CHEMBL1229308
Phase Preclinical
Structure Type MOL
InChI Key SBOZGYUGKHFCFF-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
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 0.15

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 6.7 6.7 200.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.1 5.81 800.0 2
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.0 5.83 1000.0 2
Lysine-specific demethylase 7A
CHEMBL2163177
 IC50 5.8 5.8 1600.0 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 4.89 4.89 13000.0 1
Histone lysine demethylase PHF8
CHEMBL1938212
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 2A IC50 = 200.0 nM 6.7 Inhibition of KDM2A (unknown origin) 23964788
Lysine-specific demethylase 4A IC50 = 800.0 nM 6.1 Inhibition of KDM4A (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as... 23964788
Lysine-specific demethylase 4C IC50 = 1000.0 nM 6.0 Inhibition of KDM4C 21955276
Lysine-specific demethylase 7A IC50 = 1600.0 nM 5.8 Inhibition of KDM7A (unknown origin) using K27me2 peptide as substrate by MALDI ... 23964788
Lysine-specific demethylase 4C IC50 = 2200.0 nM 5.66 Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as... 23964788
Lysine-specific demethylase 4A IC50 = 3000.0 nM 5.52 Inhibition of KDM4A 21955276
Lysine-specific demethylase 5A IC50 = 13000.0 nM 4.89 Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as... 23964788
Histone lysine demethylase PHF8 IC50 = 19000.0 nM 4.72 Inhibition of KDM7B (unknown origin) using H3K4me3K9me2 and 2-oxoglutarate as su... 23964788

Literature References

PubMed DOI Target Context # Activities
26101571 10.1021/acsmedchemlett.5b00083 A549 2
21955276 10.1021/jm201048w Lysine-specific demethylase 4A 1
21955276 10.1021/jm201048w Lysine-specific demethylase 4C 1
21955276 10.1021/jm201048w Egl nine homolog 1 1
21955276 10.1021/jm201048w Prolyl hydroxylase EGLN2 1
23964788 10.1021/jm400624b HeLa 1
23964788 10.1021/jm400624b NON-PROTEIN TARGET 1
23964788 10.1021/jm400624b Lysine-specific demethylase 7A 1
23964788 10.1021/jm400624b Lysine-specific demethylase 2A 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
23964788 10.1021/jm400624b Histone lysine demethylase PHF8 1

Data from ChEMBL 36 via Core Engine