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Compound Detail

CHEMBL5219491

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O=C(O)CNC(=O)c1nc(-c2ccccc2-c2ccccc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219491
Phase Preclinical
Structure Type MOL
InChI Key CWMDDHZCTORRMW-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.94
ALogP
4
HBA
3
HBD
99.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O4
MW 348.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.37

Activity Summary

IC50 8 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 4.96 4.89 11100.0 2
Egl nine homolog 1
CHEMBL5697
 IC50 4.94 4.94 11500.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 4.89 4.89 13000.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.57 4.57 27000.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.4 4.4 39700.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.3 4.3 50200.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.05 4.05 88800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 11100.0 nM 4.96 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Egl nine homolog 1 IC50 = 11500.0 nM 4.94 Inhibition of recombinant N-terminal hexahistidine-tagged human PDH2 (181 to 426... 34762429
Lysine-specific demethylase 3A IC50 = 13000.0 nM 4.89 Inhibition of human KDM3A preincubated for 15 mins followed by substrate additio... 34762429
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 15000.0 nM 4.82 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Lysine-specific demethylase 4C IC50 = 27000.0 nM 4.57 Inhibition of human KDM4C preincubated for 15 mins followed by substrate additio... 34762429
Lysine-specific demethylase 6B IC50 = 39700.0 nM 4.4 Inhibition of human KDM6B preincubated for 15 mins followed by substrate additio... 34762429
Lysine-specific demethylase 2A IC50 = 50200.0 nM 4.3 Inhibition of human KDM2A preincubated for 15 mins followed by substrate additio... 34762429
Lysine-specific demethylase 5B IC50 = 88800.0 nM 4.05 Inhibition of human KDM5B preincubated for 15 mins followed by substrate additio... 34762429

Literature References

PubMed DOI Target Context # Activities
34762429 10.1021/acs.jmedchem.1c01204 Alpha-ketoglutarate-dependent dioxygenase FTO 2
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 6B 1
34762429 10.1021/acs.jmedchem.1c01204 Egl nine homolog 1 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 3A 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 4C 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 5B 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 2A 1

Data from ChEMBL 36 via Core Engine