Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.008735 7
Target name Tax id
Methylcytosine dioxygenase TET2 9606.0
DNA (cytosine-5)-methyltransferase 3A 9606.0
Methylcytosine dioxygenase TET1 9606.0
297.745
Chemical Representations
InChI InChI=1S/C16H12ClN3O/c17-14-10-20(16(21)19-15(14)18)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-10H,(H2,18,19,21)
InChI Key QMGYGOOYCNTEQO-UHFFFAOYSA-N
SMILES Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl
Molecular Formula C16H12ClN3O
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Unmatch
Calculated Properties
logP 3.135 Computed by RDKit
Heavy Atom Count 21 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 4 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 2 Computed by RDKit
Topological Polar Surface Area 60.910 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant human C-terminal His/N-terminal FLAG-tagged TET2 (1129 to 2002 residues) expressed in baculovirus infected sf9 cells assessed as reduction in oxidation of methylated dsDNA at 100 uM after 2 hrs by chemiluminescence assay relative to control CHEMBL4330181
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human N-terminal FLAG-tagged TET1 (1418 to 2136 residues) expressed in baculovirus infected sf9 cells assessed as reduction in oxidation of methylated dsDNA at 100 uM after 2 hrs by chemiluminescence assay relative to control CHEMBL4330181
Methylcytosine dioxygenase TET2 IC50 = 73000.0 nM Inhibition of recombinant human C-terminal His/N-terminal FLAG-tagged TET2 (1129 to 2002 residues) expressed in baculovirus infected sf9 cells assessed as reduction in oxidation of methylated dsDNA after 2 hrs by chemiluminescence assay CHEMBL4330181
Methylcytosine dioxygenase TET1 IC50 = 33000.0 nM Inhibition of recombinant human N-terminal FLAG-tagged TET1 (1418 to 2136 residues) expressed in baculovirus infected sf9 cells assessed as reduction in oxidation of methylated dsDNA after 2 hrs by chemiluminescence assay CHEMBL4330181
DNA (cytosine-5)-methyltransferase 3A Inhibition % Inhibition of DNMT3A (unknown origin) at 500 uM CHEMBL4330181
Unchecked Inhibition % Inhibition of TET in mouse HT22 cells assessed as reduction in global DNA 5-hmc level at 10 uM after 24 hrs by spectrophotometric method CHEMBL4330181
Methylcytosine dioxygenase TET1 IC50 = 33000.0 nM Inhibition of TET1 (unknown origin) CHEMBL4819102
Methylcytosine dioxygenase TET2 IC50 = 73000.0 nM Inhibition of TET2 (unknown origin) CHEMBL4819102
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate measured over 5 to 60 mins by HPLC-ESI-MS/MS method relative to control CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate incubated for 30 mins by LC-MS method CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate incubated for 30 mins by LC-MS method CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate incubated for 30 mins by LC-MS method CHEMBL5131531
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant human TET2 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate incubated for 30 mins by LC-MS method CHEMBL5131531
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant human TET2 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate incubated for 30 mins by LC-MS method CHEMBL5131531
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant human TET2 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate incubated for 30 mins by LC-MS method CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate incubated for 30 mins in presence of CuSO4 by LC-MS method CHEMBL5131531
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant human TET2 catalytic domain assessed as reduction of 5hmC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate incubated for 30 mins in presence of CuSO4 by LC-MS method CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 catalytic domain assessed as reduction of 5hmC formation up to 125 uM incubated for 30 mins by HPLC-ESI-MS/MS method CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 catalytic domain assessed as reduction of 5hmC formation at 25 uM incubated for 30 mins by HPLC-ESI-MS/MS method CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 assessed as reduction of 5hmC formation at 0.01 to 125 uM incubated for 30 mins in presence of 1 uM CuSO4 by HPLC-ESI-MS/MS method CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 assessed as reduction of 5hmC formation at 0.01 to 125 uM incubated for 30 mins in presence of 4 uM CuSO4 by HPLC-ESI-MS/MS method CHEMBL5131531
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant TET2 in human Hep3B cells assessed as reduction of 5hmC levels at 50 uM incubated for 48 hrs in presence of CuSO4 by dot blotting analysis CHEMBL5131531
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant TET2 in human Hep3B cells assessed as reduction of 5hmC levels at 50 uM incubated for 48 hrs in presence of CuSO4 by dot blotting analysis CHEMBL5131531
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant TET2 in human Hep3B cells assessed as reduction of 5hmC formation at 50 uM incubated for 48 hrs in presence of CuSO4 by HPLC-ESI-MS/MS CHEMBL5131531
Methylcytosine dioxygenase TET2 Inhibition % Inhibition of recombinant TET2 in human Hep3B cells assessed as reduction of 5hmC formation at 50 uM incubated for 48 hrs in presence of CuSO4 by HPLC-ESI-MS/MS CHEMBL5131531
Methylcytosine dioxygenase TET1 Inhibition % Inhibition of recombinant human TET1 catalytic domain assessed as reduction of 5fC formation at 125 uM using hemi-methylated synthetic oligomer 5'-AATTAGAA[5meC]GCTCCTT-3' as substrate measured over 5 to 60 mins by HPLC-ESI-MS/MS method relative to control CHEMBL5131531