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Compile Data Set for Download or QSAR

Found 45 hits of ec50 data for polymerid = 1967,1996   
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50134803
PNG
(5,8-Dimethyl-11-(6-oxiranyl-6-oxo-hexyl)-decahydro...)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
Show InChI InChI=1S/C21H32N4O6/c1-12-18(27)23-13(2)21(30)25-10-6-8-15(25)20(29)24-14(19(28)22-12)7-4-3-5-9-16(26)17-11-31-17/h12-15,17H,3-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)/t12-,13-,14-,15+,17?/m0/s1
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n/an/an/an/a 110n/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cells.


J Med Chem 46: 4826-9 (2003)


Article DOI: 10.1021/jm034167p
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50134805
PNG
(6,9-Dibenzyl-12-(6-oxiranyl-6-oxo-hexyl)-decahydro...)
Show SMILES O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C1CO1
Show InChI InChI=1S/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30?/m0/s1
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n/an/an/an/a 820n/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cells


J Med Chem 46: 4826-9 (2003)


Article DOI: 10.1021/jm034167p
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232647
PNG
(CHEMBL254111 | N-(2-aminophenyl)-4-((5-chlorobenzo...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nc3cc(Cl)ccc3o2)cc1
Show InChI InChI=1S/C21H17ClN4O2/c22-15-9-10-19-18(11-15)26-21(28-19)24-12-13-5-7-14(8-6-13)20(27)25-17-4-2-1-3-16(17)23/h1-11H,12,23H2,(H,24,26)(H,25,27)
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n/an/an/an/a 1.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | benzami...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/an/an/a 1.00E+3n/an/an/an/a



Menarini Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay


J Med Chem 51: 1505-29 (2008)


Article DOI: 10.1021/jm7011408
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232653
PNG
(CHEMBL403467 | N-(2-aminophenyl)-4-((6-methoxybenz...)
Show SMILES COc1ccc2nc(NCc3ccc(cc3)C(=O)Nc3ccccc3N)sc2c1
Show InChI InChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)29-22(26-19)24-13-14-6-8-15(9-7-14)21(27)25-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,26)(H,25,27)
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n/an/an/an/a 1.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105689
PNG
((E)-3-[4-(3,4-Dimethoxy-benzenesulfonylamino)-phen...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C17H18N2O6S/c1-24-15-9-8-14(11-16(15)25-2)26(22,23)19-13-6-3-12(4-7-13)5-10-17(20)18-21/h3-11,19,21H,1-2H3,(H,18,20)/b10-5+
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n/an/an/an/a 1.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232650
PNG
(CHEMBL254519 | N-(2-aminophenyl)-4-((6-(2-morpholi...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
Show InChI InChI=1S/C27H29N5O3S/c28-22-3-1-2-4-23(22)30-26(33)20-7-5-19(6-8-20)18-29-27-31-24-10-9-21(17-25(24)36-27)35-16-13-32-11-14-34-15-12-32/h1-10,17H,11-16,18,28H2,(H,29,31)(H,30,33)
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n/an/an/an/a 1.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/an/an/a 1.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified recombinant human Histone deacetylase 1


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232648
PNG
(CHEMBL254309 | N-(2-aminophenyl)-4-((6-methoxy-1H-...)
Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(=O)Nc3ccccc3N)[nH]c2c1
Show InChI InChI=1S/C22H20N4O2S/c1-28-16-10-11-19-20(12-16)26-22(25-19)29-13-14-6-8-15(9-7-14)21(27)24-18-5-3-2-4-17(18)23/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)
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n/an/an/an/a 1.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232652
PNG
(4-((1H-benzo[d]imidazol-2-ylamino)methyl)-N-(2-ami...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C21H19N5O/c22-16-5-1-2-6-17(16)24-20(27)15-11-9-14(10-12-15)13-23-21-25-18-7-3-4-8-19(18)26-21/h1-12H,13,22H2,(H,24,27)(H2,23,25,26)
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n/an/an/an/a 1.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105675
PNG
((E)-3-[4-(4-Chloro-benzenesulfonylamino)-phenyl]-N...)
Show SMILES ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C15H13ClN2O4S/c16-12-4-8-14(9-5-12)23(21,22)18-13-6-1-11(2-7-13)3-10-15(19)17-20/h1-10,18,20H,(H,17,19)/b10-3+
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n/an/an/an/a 1.50E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50134799
PNG
(6-((5S,8S,11S,13aR)-5,8-Dimethyl-4,7,10,13-tetraox...)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
Show InChI InChI=1S/C19H31N5O6/c1-11-16(26)21-12(2)19(29)24-10-6-8-14(24)18(28)22-13(17(27)20-11)7-4-3-5-9-15(25)23-30/h11-14,30H,3-10H2,1-2H3,(H,20,27)(H,21,26)(H,22,28)(H,23,25)/t11-,12-,13-,14+/m0/s1
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n/an/an/an/a 1.90E+3n/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cells.


J Med Chem 46: 4826-9 (2003)


Article DOI: 10.1021/jm034167p
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232646
PNG
(CHEMBL254112 | N-(2-aminophenyl)-4-((6-bromobenzo[...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(Br)cc3s2)cc1
Show InChI InChI=1S/C21H17BrN4OS/c22-15-9-10-18-19(11-15)28-21(26-18)24-12-13-5-7-14(8-6-13)20(27)25-17-4-2-1-3-16(17)23/h1-11H,12,23H2,(H,24,26)(H,25,27)
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n/an/an/an/a 2.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232654
PNG
(CHEMBL403695 | N-(2-aminophenyl)-4-((6-(pyridin-3-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4cccnc4)cc3s2)cc1
Show InChI InChI=1S/C27H23N5OS2/c28-22-5-1-2-6-23(22)31-26(33)20-9-7-18(8-10-20)17-34-27-32-24-12-11-21(14-25(24)35-27)30-16-19-4-3-13-29-15-19/h1-15,30H,16-17,28H2,(H,31,33)
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n/an/an/an/a 2.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105683
PNG
((E)-N-Hydroxy-3-[4-(4-trifluoromethoxy-benzenesulf...)
Show SMILES ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C16H13F3N2O5S/c17-16(18,19)26-13-6-8-14(9-7-13)27(24,25)21-12-4-1-11(2-5-12)3-10-15(22)20-23/h1-10,21,23H,(H,20,22)/b10-3+
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n/an/an/an/a 2.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232651
PNG
(CHEMBL253912 | N-(2-aminophenyl)-4-((benzo[d]thiaz...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C21H17N3OS2/c22-16-5-1-2-6-17(16)23-20(25)15-11-9-14(10-12-15)13-26-21-24-18-7-3-4-8-19(18)27-21/h1-12H,13,22H2,(H,23,25)
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n/an/an/an/a 3.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232649
PNG
(CHEMBL254310 | N-(2-aminophenyl)-4-((6-(pyridin-2-...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4ccccn4)cc3s2)cc1
Show InChI InChI=1S/C27H23N5OS2/c28-22-6-1-2-7-23(22)31-26(33)19-10-8-18(9-11-19)17-34-27-32-24-13-12-20(15-25(24)35-27)30-16-21-5-3-4-14-29-21/h1-15,30H,16-17,28H2,(H,31,33)
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n/an/an/an/a 3.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50372440
PNG
(CHEMBL260957)
Show SMILES Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C25H28N4O2/c26-21-12-7-8-13-23(21)29-24(30)14-6-1-2-9-17-27-25(31)20-15-16-22(28-18-20)19-10-4-3-5-11-19/h3-5,7-8,10-13,15-16,18H,1-2,6,9,14,17,26H2,(H,27,31)(H,29,30)
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n/an/an/an/a 5.00E+3n/an/an/an/a



Menarini Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay


J Med Chem 51: 1505-29 (2008)


Article DOI: 10.1021/jm7011408
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105696
PNG
((E)-3-[4-(3,4-Dichloro-benzenesulfonylamino)-pheny...)
Show SMILES ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C15H12Cl2N2O4S/c16-13-7-6-12(9-14(13)17)24(22,23)19-11-4-1-10(2-5-11)3-8-15(20)18-21/h1-9,19,21H,(H,18,20)/b8-3+
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n/an/an/an/a 5.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105678
PNG
((E)-N-Hydroxy-3-[4-(4-methoxy-benzenesulfonylamino...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C16H16N2O5S/c1-23-14-7-9-15(10-8-14)24(21,22)18-13-5-2-12(3-6-13)4-11-16(19)17-20/h2-11,18,20H,1H3,(H,17,19)/b11-4+
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n/an/an/an/a 5.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105684
PNG
(3-(4-Benzenesulfonylamino-phenyl)-N-hydroxy-propio...)
Show SMILES ONC(=O)CCc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C15H16N2O4S/c18-15(16-19)11-8-12-6-9-13(10-7-12)17-22(20,21)14-4-2-1-3-5-14/h1-7,9-10,17,19H,8,11H2,(H,16,18)
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n/an/an/an/a 5.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105691
PNG
((E)-3-(4-Benzenesulfonylamino-phenyl)-N-hydroxy-ac...)
Show SMILES ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)11-8-12-6-9-13(10-7-12)17-22(20,21)14-4-2-1-3-5-14/h1-11,17,19H,(H,16,18)/b11-8+
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n/an/an/an/a 5.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified recombinant human Histone deacetylase 1


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105682
PNG
(4-Benzenesulfonylamino-N-hydroxy-benzamide | CHEMB...)
Show SMILES ONC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C13H12N2O4S/c16-13(14-17)10-6-8-11(9-7-10)15-20(18,19)12-4-2-1-3-5-12/h1-9,15,17H,(H,14,16)
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n/an/an/an/a 5.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified recombinant human Histone deacetylase 1


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105692
PNG
((E)-3-[4-(4-tert-Butyl-benzenesulfonylamino)-pheny...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C19H22N2O4S/c1-19(2,3)15-7-11-17(12-8-15)26(24,25)21-16-9-4-14(5-10-16)6-13-18(22)20-23/h4-13,21,23H,1-3H3,(H,20,22)/b13-6+
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n/an/an/an/a 5.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified recombinant human Histone deacetylase 1


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50232658
PNG
(CHEMBL254311 | N-(2-aminophenyl)-4-((6-(2-morpholi...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCCN4CCOCC4)cc3s2)cc1
Show InChI InChI=1S/C27H29N5O2S2/c28-22-3-1-2-4-23(22)30-26(33)20-7-5-19(6-8-20)18-35-27-31-24-10-9-21(17-25(24)36-27)29-11-12-32-13-15-34-16-14-32/h1-10,17,29H,11-16,18,28H2,(H,30,33)
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n/an/an/an/a 5.00E+3n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275


Bioorg Med Chem Lett 18: 1502-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.057
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/an/an/a 6.00E+3n/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cells.


J Med Chem 46: 4826-9 (2003)


Article DOI: 10.1021/jm034167p
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50246033
PNG
(2,2,2-Trifluoro-1-(5-{3-[(methylsulfonyl)methyl]-1...)
Show SMILES CS(=O)(=O)Cc1noc(n1)-c1ccc(s1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H7F3N2O4S2/c1-21(17,18)4-7-14-9(19-15-7)6-3-2-5(20-6)8(16)10(11,12)13/h2-3H,4H2,1H3
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n/an/an/an/a 9.00E+3n/an/an/an/a



Istituto Di Ricerche Di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HCT116 cells assessed as inhibition of histone-H3 deacetylation after 24 hrs


J Med Chem 52: 6782-9 (2009)


Article DOI: 10.1021/jm900555u
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105677
PNG
((E)-N-Hydroxy-3-[4-(toluene-4-sulfonylamino)-pheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C16H16N2O4S/c1-12-2-9-15(10-3-12)23(21,22)18-14-7-4-13(5-8-14)6-11-16(19)17-20/h2-11,18,20H,1H3,(H,17,19)/b11-6+
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n/an/an/an/a 1.00E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50372442
PNG
(CHEMBL260740)
Show SMILES Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H29N3O2/c27-23-12-7-8-13-24(23)29-25(30)14-6-1-2-9-19-28-26(31)22-17-15-21(16-18-22)20-10-4-3-5-11-20/h3-5,7-8,10-13,15-18H,1-2,6,9,14,19,27H2,(H,28,31)(H,29,30)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Menarini Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay


J Med Chem 51: 1505-29 (2008)


Article DOI: 10.1021/jm7011408
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105686
PNG
((E)-N-Hydroxy-3-[4-(toluene-3-sulfonylamino)-pheny...)
Show SMILES Cc1cccc(c1)S(=O)(=O)Nc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C16H16N2O4S/c1-12-3-2-4-15(11-12)23(21,22)18-14-8-5-13(6-9-14)7-10-16(19)17-20/h2-11,18,20H,1H3,(H,17,19)/b10-7+
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n/an/an/an/a 1.20E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105679
PNG
((E)-N-Hydroxy-3-[4-(4-nitro-benzenesulfonylamino)-...)
Show SMILES ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H13N3O6S/c19-15(16-20)10-3-11-1-4-12(5-2-11)17-25(23,24)14-8-6-13(7-9-14)18(21)22/h1-10,17,20H,(H,16,19)/b10-3+
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n/an/an/an/a 2.00E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105688
PNG
((E)-N-Hydroxy-3-[4-(3-trifluoromethyl-benzenesulfo...)
Show SMILES ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H13F3N2O4S/c17-16(18,19)12-2-1-3-14(10-12)26(24,25)21-13-7-4-11(5-8-13)6-9-15(22)20-23/h1-10,21,23H,(H,20,22)/b9-6+
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n/an/an/an/a 2.20E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50372441
PNG
(CHEMBL260958)
Show SMILES Nc1ccccc1NC(=O)CCCCCCNC(=O)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C26H29N3O2/c27-23-15-7-8-16-24(23)29-25(30)17-6-1-2-9-18-28-26(31)22-14-10-13-21(19-22)20-11-4-3-5-12-20/h3-5,7-8,10-16,19H,1-2,6,9,17-18,27H2,(H,28,31)(H,29,30)
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n/an/an/an/a 2.50E+4n/an/an/an/a



Menarini Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 assessed as histone H4 acetylation in cell based assay


J Med Chem 51: 1505-29 (2008)


Article DOI: 10.1021/jm7011408
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105676
PNG
(2-(4-Benzenesulfonylamino-benzyl)-N-hydroxy-3-meth...)
Show SMILES CC(C)C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
Show InChI InChI=1S/C18H22N2O4S/c1-13(2)17(18(21)19-22)12-14-8-10-15(11-9-14)20-25(23,24)16-6-4-3-5-7-16/h3-11,13,17,20,22H,12H2,1-2H3,(H,19,21)
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n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105690
PNG
(2-(4-Benzenesulfonylamino-phenyl)-N-hydroxy-acetam...)
Show SMILES ONC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C14H14N2O4S/c17-14(15-18)10-11-6-8-12(9-7-11)16-21(19,20)13-4-2-1-3-5-13/h1-9,16,18H,10H2,(H,15,17)
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n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105695
PNG
((E)-3-(4-Benzenesulfonylamino-phenyl)-N-hydroxy-2-...)
Show SMILES C\C(=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
Show InChI InChI=1S/C16H16N2O4S/c1-12(16(19)17-20)11-13-7-9-14(10-8-13)18-23(21,22)15-5-3-2-4-6-15/h2-11,18,20H,1H3,(H,17,19)/b12-11+
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n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105680
PNG
(3-(4-Benzenesulfonylamino-phenyl)-N-hydroxy-2-meth...)
Show SMILES CC(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
Show InChI InChI=1S/C16H18N2O4S/c1-12(16(19)17-20)11-13-7-9-14(10-8-13)18-23(21,22)15-5-3-2-4-6-15/h2-10,12,18,20H,11H2,1H3,(H,17,19)
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n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105681
PNG
((E)-3-[4-(2,4-Dichloro-benzenesulfonylamino)-pheny...)
Show SMILES ONC(=O)\C=C\c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C15H12Cl2N2O4S/c16-11-4-7-14(13(17)9-11)24(22,23)19-12-5-1-10(2-6-12)3-8-15(20)18-21/h1-9,19,21H,(H,18,20)/b8-3+
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n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105694
PNG
(4-(4-Benzenesulfonylamino-phenyl)-N-hydroxy-butyra...)
Show SMILES ONC(=O)CCCc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H18N2O4S/c19-16(17-20)8-4-5-13-9-11-14(12-10-13)18-23(21,22)15-6-2-1-3-7-15/h1-3,6-7,9-12,18,20H,4-5,8H2,(H,17,19)
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n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified recombinant human Histone deacetylase 1


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105685
PNG
((E)-3-[4-(Benzenesulfonyl-methyl-amino)-phenyl]-N-...)
Show SMILES CN(c1ccc(\C=C\C(=O)NO)cc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H16N2O4S/c1-18(23(21,22)15-5-3-2-4-6-15)14-10-7-13(8-11-14)9-12-16(19)17-20/h2-12,20H,1H3,(H,17,19)/b12-9+
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n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105693
PNG
((E)-N-Hydroxy-3-[4-(4-sulfamoyl-benzenesulfonylami...)
Show SMILES NS(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C15H15N3O6S2/c16-25(21,22)13-6-8-14(9-7-13)26(23,24)18-12-4-1-11(2-5-12)3-10-15(19)17-20/h1-10,18,20H,(H,17,19)(H2,16,21,22)/b10-3+
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Patents

PubMed
n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Concentration of compound required for acetylation of histone-4 in human T24 cancer cells


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105687
PNG
((E)-N-Hydroxy-3-[4-(2,4,5-triisopropyl-benzenesulf...)
Show SMILES CC(C)c1cc(C(C)C)c(cc1C(C)C)S(=O)(=O)Nc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C24H32N2O4S/c1-15(2)20-13-22(17(5)6)23(14-21(20)16(3)4)31(29,30)26-19-10-7-18(8-11-19)9-12-24(27)25-28/h7-17,26,28H,1-6H3,(H,25,27)/b12-9+
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n/an/an/an/a>2.50E+4n/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified recombinant human Histone deacetylase 1


Bioorg Med Chem Lett 11: 2847-50 (2001)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/an/an/a 3.60E+4n/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cells.


J Med Chem 46: 4826-9 (2003)


Article DOI: 10.1021/jm034167p
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50300003
PNG
(3-[5-(Trifluoroacetyl)thiophen-2-yl]benzoic Acid |...)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(s1)C(=O)C(F)(F)F
Show InChI InChI=1S/C13H7F3O3S/c14-13(15,16)11(17)10-5-4-9(20-10)7-2-1-3-8(6-7)12(18)19/h1-6H,(H,18,19)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Istituto Di Ricerche Di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HCT116 cells assessed as inhibition of histone-H3 deacetylation after 24 hrs


J Med Chem 52: 6782-9 (2009)


Article DOI: 10.1021/jm900555u
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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Article
PubMed
n/an/an/an/a 2.17E+5n/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cells.


J Med Chem 46: 4826-9 (2003)


Article DOI: 10.1021/jm034167p
More data for this
Ligand-Target Pair