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Compound Detail

CHEMBL3775380

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

Basic Information

ChEMBL ID CHEMBL3775380
Phase Preclinical
Structure Type MOL
InChI Key HHHINYOXTBYXCI-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
1.74
ALogP
5
HBA
3
HBD
108.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N2O5
MW 302.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.08

Activity Summary

IC50 12 meas. best 6.85
Ki 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.85 5.27 140.0 7
Lysine-specific demethylase 4C
CHEMBL6175
 Ki 6.17 6.17 682.9 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 5.38 5.38 4200.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 4.96 4.96 11000.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.92 4.92 12000.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.04 4.04 91000.0 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 3.75 3.75 180000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4C IC50 = 140.0 nM 6.85 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4C Ki = 682.9 nM 6.17 Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unkn... 26699912
Lysine-specific demethylase 4C IC50 = 3300.0 nM 5.48 Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unkn... 26699912
Lysine-specific demethylase 4C IC50 = 3800.0 nM 5.42 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4D IC50 = 4200.0 nM 5.38 Inhibition of KDM4D (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 4C IC50 = 7400.0 nM 5.13 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 3A IC50 = 11000.0 nM 4.96 Inhibition of KDM3A (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 5B IC50 = 12000.0 nM 4.92 Inhibition of KDM5B (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 4C IC50 = 14200.0 nM 4.85 Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unkn... 26699912
Lysine-specific demethylase 4C IC50 = 14900.0 nM 4.83 Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unkn... 26699912
Lysine-specific demethylase 4C IC50 = 47000.0 nM 4.33 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 2A IC50 = 91000.0 nM 4.04 Inhibition of KDM2A (unknown origin) expressed in Escherichia coli using Biotin ... 26699912
Lysine-specific demethylase 5A IC50 = 180000.0 nM 3.75 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 Lysine-specific demethylase 4C 8
26699912 10.1021/acs.jmedchem.5b01527 Unchecked 7
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