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Compile Data Set for Download or QSAR

Found 32 hits of ic50 data for polymerid = 3641   
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 (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
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
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/a 0.600n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM25142
PNG
((3S,6S,9S,15aR)-9-[(2R)-butan-2-yl]-6-[(1-methoxy-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,26-,27-,29+,30-/m0/s1
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 1.80n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324111
PNG
(CHEMBL1214760)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC
Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-17-19-34(20-18-33)35-27-54(52-50-35)22-15-13-12-14-16-38(56)51-61/h17-20,27-32,36-37,41-43,45,58,61H,11-16,21-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47-,48-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29602
PNG
(benzylidenehydrazine derivative, 19)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C17H21N5O3/c23-16(4-2-1-3-5-17(24)21-25)20-19-12-14-6-8-15(9-7-14)22-11-10-18-13-22/h6-13,25H,1-5H2,(H,20,23)(H,21,24)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29593
PNG
(benzylidenehydrazine derivative, 10)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1cc2OCOc2cc1Br
Show InChI InChI=1S/C15H18BrN3O5/c16-11-7-13-12(23-9-24-13)6-10(11)8-17-18-14(20)4-2-1-3-5-15(21)19-22/h6-8,22H,1-5,9H2,(H,18,20)(H,19,21)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29595
PNG
(benzylidenehydrazine derivative, 12)
Show SMILES COc1ccc(Br)c(C=NNC(=O)CCCCCC(=O)NO)c1
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324110
PNG
(CHEMBL1214759)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC
Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-20-22-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(23-28(3)62-44)52(9)25-32-16-18-33(19-17-32)34-26-53(51-49-34)21-14-12-13-15-37(55)50-60/h16-19,26-31,35-36,40-42,44,57,60H,11-15,20-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46-,47-/m1/s1
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Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29603
PNG
(benzylidenehydrazine derivative, 20)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1cccnc1Br
Show InChI InChI=1S/C13H17BrN4O3/c14-13-10(5-4-8-15-13)9-16-17-11(19)6-2-1-3-7-12(20)18-21/h4-5,8-9,21H,1-3,6-7H2,(H,17,19)(H,18,20)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29596
PNG
(benzylidenehydrazine derivative, 13)
Show SMILES CN(C)c1ccc(C=NNC(=O)CCCCCC(=O)NO)c(O)c1
Show InChI InChI=1S/C16H24N4O4/c1-20(2)13-9-8-12(14(21)10-13)11-17-18-15(22)6-4-3-5-7-16(23)19-24/h8-11,21,24H,3-7H2,1-2H3,(H,18,22)(H,19,23)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29599
PNG
(benzylidenehydrazine derivative, 16)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1ccccc1Br
Show InChI InChI=1S/C14H18BrN3O3/c15-12-7-5-4-6-11(12)10-16-17-13(19)8-2-1-3-9-14(20)18-21/h4-7,10,21H,1-3,8-9H2,(H,17,19)(H,18,20)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324114
PNG
(CHEMBL1214761)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC
Show InChI InChI=1S/C49H75N7O11/c1-11-38-49(8)43-31(4)40(50-22-24-56(43)47(61)67-49)29(2)26-48(7,63-10)44(32(5)41(58)33(6)45(60)65-38)66-46-42(59)37(25-30(3)64-46)54(9)27-34-18-20-35(21-19-34)36-28-55(53-51-36)23-16-14-12-13-15-17-39(57)52-62/h18-21,28-33,37-38,42-44,46,59,62H,11-17,22-27H2,1-10H3,(H,52,57)/t29-,30-,31+,32+,33-,37+,38-,42-,43-,44-,46+,48-,49-/m1/s1
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Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29597
PNG
(benzylidenehydrazine derivative, 14)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1c(O)ccc2ccccc12
Show InChI InChI=1S/C18H21N3O4/c22-16-11-10-13-6-4-5-7-14(13)15(16)12-19-20-17(23)8-2-1-3-9-18(24)21-25/h4-7,10-12,22,25H,1-3,8-9H2,(H,20,23)(H,21,24)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29594
PNG
(benzylidenehydrazine derivative, 11)
Show SMILES ONC(=O)CCCCCCC(=O)NN=Cc1c(O)cc(O)cc1O
Show InChI InChI=1S/C15H21N3O6/c19-10-7-12(20)11(13(21)8-10)9-16-17-14(22)5-3-1-2-4-6-15(23)18-24/h7-9,19-21,24H,1-6H2,(H,17,22)(H,18,23)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29607
PNG
(benzylidenehydrazine derivative, 24)
Show SMILES ONC(=O)CCCCC(=O)NN=Cc1ccc(cc1)B(O)O
Show InChI InChI=1S/C13H18BN3O5/c18-12(3-1-2-4-13(19)17-22)16-15-9-10-5-7-11(8-6-10)14(20)21/h5-9,20-22H,1-4H2,(H,16,18)(H,17,19)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29598
PNG
(benzylidenehydrazine derivative, 15)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1cc(O)ccc1Br
Show InChI InChI=1S/C14H18BrN3O4/c15-12-7-6-11(19)8-10(12)9-16-17-13(20)4-2-1-3-5-14(21)18-22/h6-9,19,22H,1-5H2,(H,17,20)(H,18,21)
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Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29606
PNG
(benzylidenehydrazine derivative, 23)
Show SMILES COc1cc(C=NNC(=O)CCCCC(=O)NO)c(Br)cc1O
Show InChI InChI=1S/C14H18BrN3O5/c1-23-12-6-9(10(15)7-11(12)19)8-16-17-13(20)4-2-3-5-14(21)18-22/h6-8,19,22H,2-5H2,1H3,(H,17,20)(H,18,21)
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Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29600
PNG
(benzylidenehydrazine derivative, 17)
Show SMILES COc1cc(C=NNC(=O)CCCCCC(=O)NO)c(Br)cc1O
Show InChI InChI=1S/C15H20BrN3O5/c1-24-13-7-10(11(16)8-12(13)20)9-17-18-14(21)5-3-2-4-6-15(22)19-23/h7-9,20,23H,2-6H2,1H3,(H,18,21)(H,19,22)
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Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29591
PNG
(benzylidenehydrazine derivative, 8)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1cccc(O)c1
Show InChI InChI=1S/C14H19N3O4/c18-12-6-4-5-11(9-12)10-15-16-13(19)7-2-1-3-8-14(20)17-21/h4-6,9-10,18,21H,1-3,7-8H2,(H,16,19)(H,17,20)
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Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 59n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50331107
PNG
((S)-N-(8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-yl...)
Show SMILES ONC(=O)CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C26H27N5O4/c32-23(31-35)14-3-1-2-12-21(30-26(34)22-16-18-8-4-5-11-19(18)28-22)25(33)29-20-13-6-9-17-10-7-15-27-24(17)20/h4-11,13,15-16,21,28,35H,1-3,12,14H2,(H,29,33)(H,30,34)(H,31,32)/t21-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum 3D7 HDAC1 in infected-human erythrocytes assessed as histone H4 hyperacetylation after 1.5 hrs by SDS-PAGE analys...


Bioorg Med Chem Lett 20: 7080-4 (2010)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50331183
PNG
((S)-2-cinnamamido-N8-hydroxy-N1-(quinolin-8-yl)oct...)
Show SMILES ONC(=O)CCCCC[C@H](NC(=O)\C=C\c1ccccc1)C(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C26H28N4O4/c31-23(17-16-19-9-3-1-4-10-19)28-22(13-5-2-6-15-24(32)30-34)26(33)29-21-14-7-11-20-12-8-18-27-25(20)21/h1,3-4,7-12,14,16-18,22,34H,2,5-6,13,15H2,(H,28,31)(H,29,33)(H,30,32)/b17-16+/t22-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum 3D7 HDAC1 in infected-human erythrocytes assessed as histone H4 hyperacetylation after 1.5 hrs by SDS-PAGE analys...


Bioorg Med Chem Lett 20: 7080-4 (2010)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29605
PNG
(benzylidenehydrazine derivative, 22)
Show SMILES ONC(=O)CCCCC(=O)NN=Cc1cc(O)ccc1Br
Show InChI InChI=1S/C13H16BrN3O4/c14-11-6-5-10(18)7-9(11)8-15-16-12(19)3-1-2-4-13(20)17-21/h5-8,18,21H,1-4H2,(H,16,19)(H,17,20)
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n/an/a 89n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29601
PNG
(benzylidenehydrazine derivative, 18)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1ccccc1Cl
Show InChI InChI=1S/C14H18ClN3O3/c15-12-7-5-4-6-11(12)10-16-17-13(19)8-2-1-3-9-14(20)18-21/h4-7,10,21H,1-3,8-9H2,(H,17,19)(H,18,20)
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n/an/a 90n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 100n/an/an/an/an/an/a



Walter Reed Army Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum 3D7 histone deacetylase infected in human erythrocytes assessed as alteration of histone H3 acetylation after 3.5...


Antimicrob Agents Chemother 52: 3467-77 (2008)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29604
PNG
(benzylidenehydrazine derivative, 21)
Show SMILES ONC(=O)CCCCC(=O)NN=Cc1ccc(O)cc1Br
Show InChI InChI=1S/C13H16BrN3O4/c14-11-7-10(18)6-5-9(11)8-15-16-12(19)3-1-2-4-13(20)17-21/h5-8,18,21H,1-4H2,(H,16,19)(H,17,20)
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n/an/a 106n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29592
PNG
(benzylidenehydrazine derivative, 9)
Show SMILES ONC(=O)CCCCCCC(=O)NN=Cc1cc(O)ccc1O
Show InChI InChI=1S/C15H21N3O5/c19-12-7-8-13(20)11(9-12)10-16-17-14(21)5-3-1-2-4-6-15(22)18-23/h7-10,19-20,23H,1-6H2,(H,17,21)(H,18,22)
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n/an/a 110n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 130n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324113
PNG
(CHEMBL1214762)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC
Show InChI InChI=1S/C50H77N7O11/c1-11-39-50(8)44-32(4)41(51-23-25-57(44)48(62)68-50)30(2)27-49(7,64-10)45(33(5)42(59)34(6)46(61)66-39)67-47-43(60)38(26-31(3)65-47)55(9)28-35-19-21-36(22-20-35)37-29-56(54-52-37)24-17-15-13-12-14-16-18-40(58)53-63/h19-22,29-34,38-39,43-45,47,60,63H,11-18,23-28H2,1-10H3,(H,53,58)/t30-,31-,32+,33+,34-,38+,39-,43-,44-,45-,47+,49-,50-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324112
PNG
(CHEMBL1214763)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC
Show InChI InChI=1S/C51H79N7O11/c1-11-40-51(8)45-33(4)42(52-24-26-58(45)49(63)69-51)31(2)28-50(7,65-10)46(34(5)43(60)35(6)47(62)67-40)68-48-44(61)39(27-32(3)66-48)56(9)29-36-20-22-37(23-21-36)38-30-57(55-53-38)25-18-16-14-12-13-15-17-19-41(59)54-64/h20-23,30-35,39-40,44-46,48,61,64H,11-19,24-29H2,1-10H3,(H,54,59)/t31-,32-,33+,34+,35-,39+,40-,44-,45-,46-,48+,50-,51-/m1/s1
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n/an/a 304n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
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/a 940n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29590
PNG
(1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one | CHEMBL8...)
Show SMILES O=C1CCc2c(O1)ccc1ccccc21
Show InChI InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
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n/an/a>1.00E+4n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)

More data for this
Ligand-Target Pair