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Compound Detail

CHEMBL2424812

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O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424812
Phase Preclinical
Structure Type MOL
InChI Key NEHSERYKENINRH-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
3.21
ALogP
3
HBA
2
HBD
77.8
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 C15H27NO4
MW 285.38
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.51

Activity Summary

IC50 7 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 7A
CHEMBL2163177
 IC50 6.7 6.7 200.0 1
Histone lysine demethylase PHF8
CHEMBL1938212
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.17 5.17 6800.0 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 4.26 4.26 55000.0 2
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 7A IC50 = 200.0 nM 6.7 Inhibition of KDM7A (unknown origin) using K27me2 peptide as substrate by MALDI ... 23964788
Histone lysine demethylase PHF8 IC50 = 1200.0 nM 5.92 Inhibition of KDM7B (unknown origin) using H3K4me3K9me2 and 2-oxoglutarate as su... 23964788
Unchecked IC50 = 1200.0 nM 5.92 Competitive inhibition of KDM7B (unknown origin) in human KYSE-150 cell line by ... 34555614
Lysine-specific demethylase 2A IC50 = 6800.0 nM 5.17 Inhibition of KDM2A (unknown origin) 23964788
Lysine-specific demethylase 5A IC50 = 55000.0 nM 4.26 Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as... 23964788
Lysine-specific demethylase 5A IC50 = 55000.0 nM 4.26 Competitive inhibition of KDM5A (unknown origin) in human HeLa cells by TR-FRET ... 34555614
Lysine-specific demethylase 4C IC50 = 83000.0 nM 4.08 Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as... 23964788

Literature References

PubMed DOI Target Context # Activities
23964788 10.1021/jm400624b Lysine-specific demethylase 7A/7B 3
23964788 10.1021/jm400624b HeLa 3
23964788 10.1021/jm400624b Molecular identity unknown 2
23964788 10.1021/jm400624b Lysine-specific demethylase 7A 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34555614 10.1016/j.ejmech.2021.113855 Unchecked 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5A 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
23964788 10.1021/jm400624b Histone lysine demethylase PHF8 1
23964788 10.1021/jm400624b Lysine-specific demethylase 4A 1
23964788 10.1021/jm400624b Lysine-specific demethylase 4C 1
23964788 10.1021/jm400624b Lysine-specific demethylase 5A 1
23964788 10.1021/jm400624b Lysine-specific demethylase 2A 1
23964788 10.1021/jm400624b Lysine-specific demethylase 6A 1
23964788 10.1021/jm400624b N2a 1
23964788 10.1021/jm400624b NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine