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Compound Detail

CHEMBL3646117

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CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3646117
Phase Preclinical
Structure Type MOL
InChI Key HWQQDVNGHZIALS-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
1.10
ALogP
8
HBA
1
HBD
107.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N6O3
MW 328.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.35

Activity Summary

IC50 11 meas. best 8.52
EC50 2 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
 IC50 8.52 8.52 3.0 1
Prolyl hydroxylase EGLN2
CHEMBL3028
 IC50 7.3 7.3 50.0 1
Prolyl 4-hydroxylase
CHEMBL4523368
 IC50 5.6 5.6 2500.0 1
Prolyl 3-hydroxylase OGFOD1
CHEMBL4523398
 IC50 5.29 5.29 5100.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.66 15848.9 2
Methylcytosine dioxygenase TET1
CHEMBL4523402
 IC50 4.77 4.765 17000.0 2
Methylcytosine dioxygenase TET2
CHEMBL4523344
 IC50 4.73 4.725 18620.9 2
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.18 4.18 66000.0 1
Methylcytosine dioxygenase TET1
CHEMBL4523402
 EC50 4.1 4.1 79000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Egl nine homolog 1 IC50 = 3.0 nM 8.52 Inhibition of recombinant human PHD2 using 2OG as substrate and Fe2 as co-factor... 30737136
Prolyl hydroxylase EGLN2 IC50 = 50.0 nM 7.3 Inhibition Assay: Hydroxylated HIF bonds specifically to the von Hippel-Lindau p... -
Prolyl 4-hydroxylase IC50 = 2500.0 nM 5.6 Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella v... 30737136
Prolyl 3-hydroxylase OGFOD1 IC50 = 5100.0 nM 5.29 Inhibition of recombinant human OGFOD1 using 2OG as substrate and Fe2 as co-fact... 30737136
Unchecked IC50 = 15848.93 nM 4.8 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Methylcytosine dioxygenase TET1 IC50 = 17000.0 nM 4.77 Inhibition of N-terminal 3xFlag-tagged human TET1 catalytic domain (E1418 to V21... 38294854
Methylcytosine dioxygenase TET1 IC50 = 17378.01 nM 4.76 Inhibition of N-terminal 3xFlag-tagged human TET1 catalytic domain (E1418 to V21... 38294854
Methylcytosine dioxygenase TET2 IC50 = 18620.87 nM 4.73 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Methylcytosine dioxygenase TET2 IC50 = 19000.0 nM 4.72 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Unchecked IC50 = 30199.52 nM 4.52 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 66000.0 nM 4.18 Inhibition of recombinant human FIH using 2OG as substrate and Fe2 as co-factor ... 30737136
Methylcytosine dioxygenase TET1 EC50 = 79432.82 nM 4.1 Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged ... 38294854
Methylcytosine dioxygenase TET1 EC50 = 79000.0 nM 4.1 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 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 2
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 2
30737136 10.1016/j.bmc.2019.01.018 Prolyl 4-hydroxylase 1
30737136 10.1016/j.bmc.2019.01.018 Egl nine homolog 1 1
30737136 10.1016/j.bmc.2019.01.018 Hypoxia-inducible factor 1-alpha inhibitor 1
30737136 10.1016/j.bmc.2019.01.018 Prolyl 3-hydroxylase OGFOD1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 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