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Compound Detail

CHEMBL5220094

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O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cn2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5220094
Phase Preclinical
Structure Type MOL
InChI Key AUTPWJQNUXXRBG-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
0.65
ALogP
8
HBA
4
HBD
167.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N5O6
MW 333.26
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 6.48 5.695 330.0 2
Egl nine homolog 1
CHEMBL5697
 IC50 5.58 5.58 2600.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.42 4.42 38400.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 4.38 4.38 41900.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 4.35 4.35 44400.0 1
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.3 4.3 50100.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.06 4.06 87800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 330.0 nM 6.48 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Egl nine homolog 1 IC50 = 2600.0 nM 5.58 Inhibition of recombinant N-terminal hexahistidine-tagged human PDH2 (181 to 426... 34762429
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 12200.0 nM 4.91 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Lysine-specific demethylase 6B IC50 = 38400.0 nM 4.42 Inhibition of human KDM6B preincubated for 15 mins followed by substrate additio... 34762429
Lysine-specific demethylase 3A IC50 = 41900.0 nM 4.38 Inhibition of human KDM3A preincubated for 15 mins followed by substrate additio... 34762429
Lysine-specific demethylase 4C IC50 = 44400.0 nM 4.35 Inhibition of human KDM4C preincubated for 15 mins followed by substrate additio... 34762429
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 50100.0 nM 4.3 Inhibition of human FIH preincubated for 15 mins followed by substrate addition ... 34762429
Lysine-specific demethylase 5B IC50 = 87800.0 nM 4.06 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 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