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BDBM50430056 CHEMBL2336409::SGI-1027

SMILES: Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1

InChI Key: InChIKey=QSYLKMKIVWJAAK-UHFFFAOYSA-N

Data: 10 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50430056   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA methyltransferase 1 (RFTS-lacking Dnmt1)


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 1.60E+3n/an/an/an/a7.5n/a



University of Iowa



Assay Description
Assays (0.1 ml) were conducted in 96-well black half-area plates in either a Wallac VICTOR2 or Biotek Synergy Neo plate reader at 37 °C in 10 mM Tri...


J Biol Chem 288: 23858-67 (2013)


Article DOI: 10.1074/jbc.M113.480517
BindingDB Entry DOI: 10.7270/Q29885VG
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 7.50E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT3b expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-bio...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNMT3A2/3L complex


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 8.00E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT3a expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-bio...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 6.00E+3n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biot...


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/an/an/a 1.02E+4n/an/an/an/a



Unit£ de Service et de Recherche CNRS-Pierre Fabre n£3388

Curated by ChEMBL


Assay Description
Inhibition of human His-DNMT1 using [methyl-3H]SAM as substrate after 2 hrs


Bioorg Med Chem 23: 5946-53 (2015)


Article DOI: 10.1016/j.bmc.2015.06.066
BindingDB Entry DOI: 10.7270/Q2P270X8
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 1.12E+4n/an/an/an/an/an/a



Universidade de Vigo

Curated by ChEMBL


Assay Description
Inhibition of human DNMT1 using AdoMet and poly dI-dC after 2 hrs by radioactive assay


Bioorg Med Chem Lett 23: 1631-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.085
BindingDB Entry DOI: 10.7270/Q2154JD5
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 6.50E+4n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human GLP (734 to 1235) using histone as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by liqu...


J Med Chem 57: 701-13 (2014)


Article DOI: 10.1021/jm4012627
BindingDB Entry DOI: 10.7270/Q2028T1Q
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Rattus norvegicus)
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 1.39E+5n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant PRMT1 using histone as substrate preincubated for 5 mins followed by substrate addition measured after 6.5 mins by liqu...


J Med Chem 57: 701-13 (2014)


Article DOI: 10.1021/jm4012627
BindingDB Entry DOI: 10.7270/Q2028T1Q
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3-like


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human DNMT3A2/3L using unmethylated DNA as substrate in presence of [methyl-3H]-AdoMet


J Med Chem 57: 701-13 (2014)


Article DOI: 10.1021/jm4012627
BindingDB Entry DOI: 10.7270/Q2028T1Q
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 3.50E+4n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal 600 residues-deleted DNMT1 using hemimethylated (GAC)12 as substrate preincubated for 5 mins followed by substrate add...


J Med Chem 57: 701-13 (2014)


Article DOI: 10.1021/jm4012627
BindingDB Entry DOI: 10.7270/Q2028T1Q
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/a 850n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal 600 residues-deleted DNMT1 using poly(dI-dC) as substrate in presence of AdoMet


J Med Chem 57: 701-13 (2014)


Article DOI: 10.1021/jm4012627
BindingDB Entry DOI: 10.7270/Q2028T1Q
More data for this
Ligand-Target Pair
DNMT3A2/3L complex


(Homo sapiens (Human))
BDBM50430056
PNG
(CHEMBL2336409 | SGI-1027)
Show SMILES Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
Show InChI InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
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n/an/an/an/a 900n/an/an/an/a



Unit£ de Service et de Recherche CNRS-Pierre Fabre n£3388

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal DNMT3A after 1 hr by fluorescence assay


Bioorg Med Chem 23: 5946-53 (2015)


Article DOI: 10.1016/j.bmc.2015.06.066
BindingDB Entry DOI: 10.7270/Q2P270X8
More data for this
Ligand-Target Pair