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Compound Detail

CHEMBL3775272

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COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775272
Phase Preclinical
Structure Type MOL
InChI Key QSWJSOQQNWMPME-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.34
ALogP
5
HBA
3
HBD
108.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O5
MW 378.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.95

Activity Summary

IC50 10 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.85 5.7025 140.0 4
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.05 5.05 9000.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 4.96 4.96 11000.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.8 4.8 16000.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.66 4.66 22000.0 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 4.28 4.28 52000.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.05 4.05 89000.0 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 IC50 = 1500.0 nM 5.82 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4C IC50 = 7300.0 nM 5.14 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 3A IC50 = 9000.0 nM 5.05 Inhibition of KDM3A (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 4C IC50 = 9900.0 nM 5.0 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4D IC50 = 11000.0 nM 4.96 Inhibition of KDM4D (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 6B IC50 = 16000.0 nM 4.8 Inhibition of KDM6B (unknown origin) expressed in Escherichia coli using H3 (21 ... 26699912
Lysine-specific demethylase 5B IC50 = 22000.0 nM 4.66 Inhibition of KDM5B (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 5A IC50 = 52000.0 nM 4.28 Inhibition of KDM5A (1 to 797 residues) (unknown origin) expressed in insect sf2... 26699912
Lysine-specific demethylase 2A IC50 = 89000.0 nM 4.05 Inhibition of KDM2A (unknown origin) expressed in Escherichia coli using Biotin ... 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