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Compound Detail

CHEMBL3775262

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O=C(O)c1ccnc(-c2cc(NC(=O)c3ccc(O)cc3)ccc2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775262
Phase Preclinical
Structure Type MOL
InChI Key MXKVATSZRALAIN-UHFFFAOYSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
3.11
ALogP
5
HBA
4
HBD
119.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O5
MW 350.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.64

Activity Summary

IC50 14 meas. best 7.19
Ki 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4C
CHEMBL6175
 Ki 7.37 7.37 43.2 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.19 5.8313 64.0 8
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.64 5.64 2300.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 4.89 4.89 13000.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.72 4.72 19000.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.57 4.57 27000.0 1
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 4.35 4.35 45000.0 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 Ki = 43.2 nM 7.37 Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unkn... 26699912
Lysine-specific demethylase 4C IC50 = 64.0 nM 7.19 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4C IC50 = 64.0 nM 7.19 Inhibition of KDM4C (1 to 352 residues) (unknown origin) using biotin-tagged his... 35838529
Lysine-specific demethylase 4C IC50 = 1100.0 nM 5.96 Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unkn... 26699912
Lysine-specific demethylase 3A IC50 = 2300.0 nM 5.64 Inhibition of KDM3A (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 4C IC50 = 2600.0 nM 5.58 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4C IC50 = 4800.0 nM 5.32 Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unkn... 26699912
Lysine-specific demethylase 4C IC50 = 5500.0 nM 5.26 Competitive inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unkn... 26699912
Lysine-specific demethylase 4C IC50 = 5900.0 nM 5.23 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4C IC50 = 12000.0 nM 4.92 Inhibition of N-terminal His6-tagged KDM4C (1 to 352 residues) (unknown origin) ... 26699912
Lysine-specific demethylase 4D IC50 = 13000.0 nM 4.89 Inhibition of KDM4D (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 5B IC50 = 19000.0 nM 4.72 Inhibition of KDM5B (unknown origin) expressed in Escherichia coli using H3 (1 t... 26699912
Lysine-specific demethylase 6B IC50 = 27000.0 nM 4.57 Inhibition of KDM6B (unknown origin) expressed in Escherichia coli using H3 (21 ... 26699912
Lysine-specific demethylase 5A IC50 = 45000.0 nM 4.35 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 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
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4C 1

Data from ChEMBL 36 via Core Engine