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Compound Detail

CHEMBL5220431

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Nc1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5220431
Phase Preclinical
Structure Type MOL
InChI Key JCSJQUCGCIEKPQ-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
0.93
ALogP
6
HBA
5
HBD
137.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4O4
MW 302.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.77

Activity Summary

IC50 7 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 5.29 4.755 5100.0 2
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.85 4.85 14000.0 1
Egl nine homolog 1
CHEMBL5697
 IC50 4.67 4.67 21300.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 4.28 4.28 52000.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.2 4.2 63100.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.05 4.05 89700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 5100.0 nM 5.29 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 14000.0 nM 4.85 Inhibition of human FIH preincubated for 15 mins followed by substrate addition ... 34762429
Egl nine homolog 1 IC50 = 21300.0 nM 4.67 Inhibition of recombinant N-terminal hexahistidine-tagged human PDH2 (181 to 426... 34762429
Lysine-specific demethylase 3A IC50 = 52000.0 nM 4.28 Inhibition of human KDM3A preincubated for 15 mins followed by substrate additio... 34762429
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 60200.0 nM 4.22 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Lysine-specific demethylase 5B IC50 = 63100.0 nM 4.2 Inhibition of human KDM5B preincubated for 15 mins followed by substrate additio... 34762429
Lysine-specific demethylase 6B IC50 = 89700.0 nM 4.05 Inhibition of human KDM6B 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