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Compound Detail

CHEMBL5173876

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O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173876
Phase Preclinical
Structure Type MOL
InChI Key OYQFTVWCICJGMS-VOTSOKGWSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
1.07
ALogP
4
HBA
3
HBD
108.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O4
MW 325.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.80

Activity Summary

IC50 11 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 7.2 7.2 63.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 6.4 6.4 400.0 1
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 6.09 5.6733 810.0 3
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.86 4.86 13700.0 1
DNA oxidative demethylase ALKBH2
CHEMBL5169164
 IC50 4.59 4.59 25900.0 1
Alpha-ketoglutarate-dependent dioxygenase AlkB
CHEMBL5291506
 IC50 4.47 4.47 33500.0 1
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3
CHEMBL3112376
 IC50 4.18 4.18 66200.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.08 4.08 83900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 2A IC50 = 63.0 nM 7.2 Inhibition of human KDM2A preincubated for 15 mins followed by substrate additio... 34762429
Lysine-specific demethylase 3A IC50 = 400.0 nM 6.4 Inhibition of human KDM3A preincubated for 15 mins followed by substrate additio... 34762429
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 810.0 nM 6.09 Inhibition of human full length FTO expressed in Escherichia coli BL21 (DE3) Ros... 34792334
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 930.0 nM 6.03 Inhibition of FTO (unknown origin) demethylation activity by HPLC assay 34727689
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 12500.0 nM 4.9 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Lysine-specific demethylase 6B IC50 = 13700.0 nM 4.86 Inhibition of human KDM6B preincubated for 15 mins followed by substrate additio... 34762429
DNA oxidative demethylase ALKBH2 IC50 = 25900.0 nM 4.59 Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL... 34792334
Alpha-ketoglutarate-dependent dioxygenase AlkB IC50 = 33500.0 nM 4.47 Inhibition of Escherichia coli AlkB using 15-mer m1A-ssDNA as substrate incubate... 34792334
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 IC50 = 66200.0 nM 4.18 Inhibition of N-terminal His-tagged human ALKBH3 (1 to 286 residues) using m6A-s... 34792334
Lysine-specific demethylase 5B IC50 = 83900.0 nM 4.08 Inhibition of human KDM5B preincubated for 15 mins followed by substrate additio... 34762429

Literature References

PubMed DOI Target Context # Activities
34792334 10.1021/acs.jmedchem.1c01694 Unchecked 5
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase AlkB 1
32330741 10.1016/j.ejmech.2020.112325 Alpha-ketoglutarate-dependent dioxygenase FTO 1
34792334 10.1021/acs.jmedchem.1c01694 Lysine-specific demethylase 4A 1
34792334 10.1021/acs.jmedchem.1c01694 Egl nine homolog 1 1
34792334 10.1021/acs.jmedchem.1c01694 RNA demethylase ALKBH5 1
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 1
34792334 10.1021/acs.jmedchem.1c01694 DNA oxidative demethylase ALKBH2 1
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 1
34727689 10.1021/acs.jmedchem.1c01107 Alpha-ketoglutarate-dependent dioxygenase FTO 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 2A 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 5B 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 4C 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 3A 1
34762429 10.1021/acs.jmedchem.1c01204 Egl nine homolog 1 1
34762429 10.1021/acs.jmedchem.1c01204 Alpha-ketoglutarate-dependent dioxygenase FTO 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 6B 1

Data from ChEMBL 36 via Core Engine