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Compound Detail

CHEMBL3774598

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CC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774598
Phase Preclinical
Structure Type MOL
InChI Key KWHVUGFDWSYWJF-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
2.11
ALogP
4
HBA
3
HBD
99.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O4
MW 272.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 5.92 4.835 1200.0 4
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 4.85 4.85 14000.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 4.48 4.48 33000.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.14 4.14 72000.0 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 3.62 3.62 240000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4C IC50 = 1200.0 nM 5.92 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4D IC50 = 14000.0 nM 4.85 Inhibition of KDM4D (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 4C IC50 = 15000.0 nM 4.82 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 3A IC50 = 33000.0 nM 4.48 Inhibition of KDM3A (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 4C IC50 = 40000.0 nM 4.4 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4C IC50 = 63000.0 nM 4.2 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 5B IC50 = 72000.0 nM 4.14 Inhibition of KDM5B (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 5A IC50 = 240000.0 nM 3.62 Inhibition of KDM5A (1 to 797 residues) (unknown origin) expressed in insect sf2... 26699912

Literature References

PubMed DOI Target Context # Activities
26699912 10.1021/acs.jmedchem.5b01527 Unchecked 7
26699912 10.1021/acs.jmedchem.5b01527 Lysine-specific demethylase 4C 4
26699912 10.1021/acs.jmedchem.5b01527 Hypoxia-inducible factor 1-alpha inhibitor 1
26699912 10.1021/acs.jmedchem.5b01527 Lysine-specific demethylase 5A 1
26699912 10.1021/acs.jmedchem.5b01527 Lysine-specific demethylase 2A 1
26699912 10.1021/acs.jmedchem.5b01527 Lysine-specific demethylase 6B 1
26699912 10.1021/acs.jmedchem.5b01527 Lysine-specific demethylase 5B 1
26699912 10.1021/acs.jmedchem.5b01527 Lysine-specific demethylase 3A 1
26699912 10.1021/acs.jmedchem.5b01527 Lysine-specific demethylase 4D 1

Data from ChEMBL 36 via Core Engine