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Compound Detail

CHEMBL5219846

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O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219846
Phase Preclinical
Structure Type MOL
InChI Key ITMKUXMZMOBJES-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
1.25
ALogP
7
HBA
4
HBD
154.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N4O6
MW 332.27
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.17

Activity Summary

IC50 6 meas. best 7.1
Kd 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 7.1 6.46 80.0 2
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 Kd 6.47 6.47 340.0 1
Egl nine homolog 1
CHEMBL5697
 IC50 5.66 5.66 2200.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.71 4.71 19600.0 1
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.34 4.34 45900.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.33 4.33 46300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 80.0 nM 7.1 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Alpha-ketoglutarate-dependent dioxygenase FTO Kd = 340.0 nM 6.47 Binding affinity to recombinant full length N-terminal hexahistidine-tagged huma... 34762429
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 1500.0 nM 5.82 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Egl nine homolog 1 IC50 = 2200.0 nM 5.66 Inhibition of recombinant N-terminal hexahistidine-tagged human PDH2 (181 to 426... 34762429
Lysine-specific demethylase 6B IC50 = 19600.0 nM 4.71 Inhibition of human KDM6B preincubated for 15 mins followed by substrate additio... 34762429
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 45900.0 nM 4.34 Inhibition of human FIH preincubated for 15 mins followed by substrate addition ... 34762429
Lysine-specific demethylase 5B IC50 = 46300.0 nM 4.33 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 3
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 Hypoxia-inducible factor 1-alpha inhibitor 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