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Compound Detail

CHEMBL4475458

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O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475458
Phase Preclinical
Structure Type MOL
InChI Key XZZHOJONZJQARN-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

240.2
MW (Da)
1.77
ALogP
3
HBA
2
HBD
83.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8N2O3
MW 240.22
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.34

Activity Summary

IC50 5 meas. best 5.42
EC50 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methylcytosine dioxygenase TET1
CHEMBL4523402
 IC50 5.42 5.42 3801.9 1
Unchecked
CHEMBL612545
 IC50 5.33 5.29 4677.4 2
Methylcytosine dioxygenase TET2
CHEMBL4523344
 IC50 5.26 5.26 5495.4 1
Prolyl 4-hydroxylase
CHEMBL4523368
 IC50 4.8 4.8 15700.0 1
Methylcytosine dioxygenase TET1
CHEMBL4523402
 EC50 4.62 4.62 23988.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methylcytosine dioxygenase TET1 IC50 = 3801.89 nM 5.42 Inhibition of N-terminal 3xFlag-tagged human TET1 catalytic domain (E1418 to V21... 38294854
Unchecked IC50 = 4677.35 nM 5.33 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Methylcytosine dioxygenase TET2 IC50 = 5495.41 nM 5.26 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Unchecked IC50 = 5623.41 nM 5.25 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Prolyl 4-hydroxylase IC50 = 15700.0 nM 4.8 Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella v... 30737136
Methylcytosine dioxygenase TET1 EC50 = 23988.33 nM 4.62 Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged ... 38294854
Methylcytosine dioxygenase TET1 EC50 = 24000.0 nM 4.62 Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged ... 38294854

Literature References

PubMed DOI Target Context # Activities
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 3
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 2
30737136 10.1016/j.bmc.2019.01.018 Prolyl 4-hydroxylase 1
32950907 10.1016/j.ejmech.2020.112821 Mycobacterium tuberculosis 1
32950907 10.1016/j.ejmech.2020.112821 No relevant target 1
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 1
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET3 1
38294854 10.1021/acs.jmedchem.3c01820 U2OS 1

Data from ChEMBL 36 via Core Engine