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Compile Data Set for Download or QSAR

Found 365 hits Enz. Inhib. hit(s) with Target = 'Huntingtin' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Huntingtin


(Homo sapiens)
BDBM37533
PNG
((2E,4S,4aS,5aS,6S,12aS)-2-[amino(hydroxy)methylene...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,10,13-15,25-26,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,10?,13?,14-,15-,21-/m0/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM37535
PNG
(CHLORTETRACYCLINE HYDROCHLORIDE | MLS000069428 | S...)
Show SMILES CN(C)[C@H]1[C@@H]2CC3C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)/t7?,8-,11?,13?,15-,21-,22-/m0/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM32023
PNG
((2E,4S,4aS,5aS,6S,12aS)-2-[amino(hydroxy)methylene...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13?,14?,15-,21+,22-/m0/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM37536
PNG
((2E,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methyl...)
Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)/t10?,11?,12-,13-,14+,17+,21-,22+/m1/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM37534
PNG
((2E,4R,12aR)-2-[amino(hydroxy)methylene]-4,7-bis(d...)
Show SMILES CN(C)[C@@H]1C2CC3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9?,11?,14?,16?,17-,23-/m1/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96500
PNG
(MLS001157845 | N'-[(1E)-1-(1-cyclohexyl-2,4,6-trik...)
Show SMILES CC(NNC(=O)c1ccccc1O)=C1C(=O)NC(=O)N(C2CCCCC2)C1=O
Show InChI InChI=1S/C19H22N4O5/c1-11(21-22-16(25)13-9-5-6-10-14(13)24)15-17(26)20-19(28)23(18(15)27)12-7-3-2-4-8-12/h5-6,9-10,12,21,24H,2-4,7-8H2,1H3,(H,22,25)(H,20,26,28)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96499
PNG
(MLS001158344 | N'-[(1Z)-1-(1-cyclohexyl-2,4,6-trik...)
Show SMILES CCC(NNC(=O)c1ccccc1O)=C1C(=O)NC(=O)N(C2CCCCC2)C1=O
Show InChI InChI=1S/C20H24N4O5/c1-2-14(22-23-17(26)13-10-6-7-11-15(13)25)16-18(27)21-20(29)24(19(16)28)12-8-4-3-5-9-12/h6-7,10-12,22,25H,2-5,8-9H2,1H3,(H,23,26)(H,21,27,29)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96534
PNG
(MLS003118514 | N-(5-chloranylthiophen-2-yl)sulfony...)
Show SMILES CC1(CCN1C(=O)c1ccccc1CCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C24H23ClN2O4S2/c1-24(23(29)26-33(30,31)21-14-13-20(25)32-21)15-16-27(24)22(28)19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,29)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96471
PNG
(3-[(2E)-2-(1-cyano-2-oxo-2-phenylethylidene)hydraz...)
Show SMILES COC(=O)c1sc(SC)c(c1NN=C(C#N)C(=O)c1ccccc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C19H19N3O5S3/c1-11(2)30(25,26)17-14(16(18(24)27-3)29-19(17)28-4)22-21-13(10-20)15(23)12-8-6-5-7-9-12/h5-9,11,22H,1-4H3
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM64759
PNG
(3-(furan-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-ben...)
Show SMILES Cc1ccc(o1)C1C(C(=O)c2ccco2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1
Show InChI InChI=1S/C22H16N2O5S/c1-11-5-7-13-16(10-11)30-22(23-13)24-18(14-8-6-12(2)29-14)17(20(26)21(24)27)19(25)15-4-3-9-28-15/h3-10,17-18H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM58741
PNG
(2-[3-hydroxy-2-keto-4-(5-methyl-2-furoyl)-5-(4-nit...)
Show SMILES COC(=O)c1sc(nc1C)N1C(C(C(=O)c2ccc(C)o2)C(=O)C1=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H17N3O8S/c1-10-4-9-14(33-10)17(26)15-16(12-5-7-13(8-6-12)25(30)31)24(20(28)18(15)27)22-23-11(2)19(34-22)21(29)32-3/h4-9,15-16H,1-3H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM50257650
PNG
(4-(2-(6-chloroquinazolin-4-ylamino)ethyl)phenol | ...)
Show SMILES Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
Show InChI InChI=1S/C16H14ClN3O/c17-12-3-6-15-14(9-12)16(20-10-19-15)18-8-7-11-1-4-13(21)5-2-11/h1-6,9-10,21H,7-8H2,(H,18,19,20)
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PubMed
n/an/a 710n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of Huntingtin protein aggregation by cell based assay


Citation and Details
More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM50256
PNG
((5E)-1-butyl-5-[(E)-3-(2-furanyl)prop-2-enylidene]...)
Show SMILES CCCCN1C(=S)NC(=O)\C(=C/C=C/c2ccco2)C1=O
Show InChI InChI=1S/C15H16N2O3S/c1-2-3-9-17-14(19)12(13(18)16-15(17)21)8-4-6-11-7-5-10-20-11/h4-8,10H,2-3,9H2,1H3,(H,16,18,21)/b6-4+,12-8+
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM48867
PNG
((5Z)-2,6-diketo-4-methyl-5-[[5-(4-methyl-2-nitro-p...)
Show SMILES Cc1ccc(-c2ccc([CH+]c3c(C)[c-](C#N)c(=O)[nH]c3=O)o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H13N3O5/c1-10-3-5-13(16(7-10)22(25)26)17-6-4-12(27-17)8-14-11(2)15(9-20)19(24)21-18(14)23/h3-8H,1-2H3,(H,21,23,24)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96419
PNG
(6-chloranyl-N-[2-(2-chlorophenyl)ethyl]-5-methyl-7...)
Show SMILES Cc1nc2c(c[nH]n2c(=O)c1Cl)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C16H14Cl2N4O2/c1-9-13(18)16(24)22-14(21-9)11(8-20-22)15(23)19-7-6-10-4-2-3-5-12(10)17/h2-5,8,20H,6-7H2,1H3,(H,19,23)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM53725
PNG
(MLS000035506 | N-[(5Z)-5-(4,5-dimethoxy-2-nitro-be...)
Show SMILES COc1cc(\C=C2/SC(NS(=O)(=O)c3ccccc3)=NC2=O)c(cc1OC)[N+]([O-])=O
Show InChI InChI=1S/C18H15N3O7S2/c1-27-14-8-11(13(21(23)24)10-15(14)28-2)9-16-17(22)19-18(29-16)20-30(25,26)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,19,20,22)/b16-9-
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM90877
PNG
(3-[(3-fluorobenzoyl)amino]-5-phenyl-2-thenoic acid...)
Show SMILES OC(=O)c1sc(cc1NC(=O)c1cccc(F)c1)-c1ccccc1
Show InChI InChI=1S/C18H12FNO3S/c19-13-8-4-7-12(9-13)17(21)20-14-10-15(24-16(14)18(22)23)11-5-2-1-3-6-11/h1-10H,(H,20,21)(H,22,23)
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM53935
PNG
(4-methyl-N-[(5Z)-4-oxidanylidene-5-(phenylmethylid...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC1=NC(=O)\C(S1)=C\c1ccccc1
Show InChI InChI=1S/C17H14N2O3S2/c1-12-7-9-14(10-8-12)24(21,22)19-17-18-16(20)15(23-17)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)/b15-11-
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM61891
PNG
(1-(6-Chloro-benzothiazol-2-yl)-4-(furan-2-carbonyl...)
Show SMILES Clc1ccc2nc(sc2c1)N1C(C(C(=O)c2ccco2)C(=O)C1=O)c1ccco1
Show InChI InChI=1S/C20H11ClN2O5S/c21-10-5-6-11-14(9-10)29-20(22-11)23-16(12-3-1-7-27-12)15(18(25)19(23)26)17(24)13-4-2-8-28-13/h1-9,15-16H
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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96413
PNG
(6-(2-furanyl)-3-methyl-1-phenyl-4-pyrazolo[3,4-b]p...)
Show SMILES Cc1nn(-c2ccccc2)c2nc(cc(C(O)=O)c12)-c1ccco1
Show InChI InChI=1S/C18H13N3O3/c1-11-16-13(18(22)23)10-14(15-8-5-9-24-15)19-17(16)21(20-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96462
PNG
(2-[(6E)-1-benzyl-2,4,5-triketo-6-p-anisylidene-7H-...)
Show SMILES COC(=O)Cn1c(=O)c2C(=O)C(Nc2n(Cc2ccccc2)c1=O)=Cc1ccc(OC)cc1
Show InChI InChI=1S/C24H21N3O6/c1-32-17-10-8-15(9-11-17)12-18-21(29)20-22(25-18)26(13-16-6-4-3-5-7-16)24(31)27(23(20)30)14-19(28)33-2/h3-12,25H,13-14H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM70228
PNG
(3-[5-[(Z)-(5-azanylidene-7-oxidanylidene-3-propan-...)
Show SMILES CC(C)S(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3ccc(o3)-c3cccc(c3)C(O)=O)C(=N)N12
Show InChI InChI=1S/C20H16N4O6S2/c1-10(2)32(28,29)20-23-31-19-22-17(25)14(16(21)24(19)20)9-13-6-7-15(30-13)11-4-3-5-12(8-11)18(26)27/h3-10,21H,1-2H3,(H,26,27)/b14-9-,21-16?
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n/an/a 1.06E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM54149
PNG
(5-(3-thienyl)-3-({[4-(trifluoromethyl)phenyl]sulfo...)
Show SMILES NC(=O)c1sc(cc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F)-c1ccsc1
Show InChI InChI=1S/C16H11F3N2O3S3/c17-16(18,19)10-1-3-11(4-2-10)27(23,24)21-12-7-13(9-5-6-25-8-9)26-14(12)15(20)22/h1-8,21H,(H2,20,22)
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n/an/a 1.06E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM50257498
PNG
(4-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-y...)
Show SMILES Clc1ccc2ncnc(N3CCN(Cc4ccc5OCOc5c4)CC3)c2c1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-2-3-17-16(10-15)20(23-12-22-17)25-7-5-24(6-8-25)11-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10,12H,5-8,11,13H2
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n/an/a 1.07E+3n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of Huntingtin protein aggregation by cell based assay


Citation and Details
More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM46036
PNG
(2-[[3-(3-keto-1,2-benzothiazol-2-yl)phenyl]sulfony...)
Show SMILES OC(=O)c1ccccc1NS(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C20H14N2O5S2/c23-19-16-9-2-4-11-18(16)28-22(19)13-6-5-7-14(12-13)29(26,27)21-17-10-3-1-8-15(17)20(24)25/h1-12,21H,(H,24,25)
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n/an/a 1.10E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM46215
PNG
(2-[4-[[5-(4-chlorophenyl)-6-isopropoxycarbonyl-3-k...)
Show SMILES CC(C)OC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(O)=O)cc3)c(=O)n2C1c1ccc(Cl)cc1
Show InChI InChI=1S/C26H23ClN2O6S/c1-14(2)35-25(33)22-15(3)28-26-29(23(22)17-6-8-18(27)9-7-17)24(32)20(36-26)12-16-4-10-19(11-5-16)34-13-21(30)31/h4-12,14,23H,13H2,1-3H3,(H,30,31)
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n/an/a 1.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM50257649
PNG
(4-(2-(6-bromoquinazolin-4-ylamino)ethyl)phenol | C...)
Show SMILES Oc1ccc(CCNc2ncnc3ccc(Br)cc23)cc1
Show InChI InChI=1S/C16H14BrN3O/c17-12-3-6-15-14(9-12)16(20-10-19-15)18-8-7-11-1-4-13(21)5-2-11/h1-6,9-10,21H,7-8H2,(H,18,19,20)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of Huntingtin protein aggregation by cell based assay


Citation and Details
More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96446
PNG
(MLS000391903 | SMR000260936 | cid_2318621)
Show SMILES OCCCNc1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccccc3c(=O)n21
Show InChI InChI=1S/C18H14N6O3/c19-8-11-15(26)14-13(9-21-18(23-14)20-6-3-7-25)24-16(11)22-12-5-2-1-4-10(12)17(24)27/h1-2,4-5,9,22,25H,3,6-7H2,(H,20,21,23)
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n/an/a 1.12E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM60895
PNG
(4-[3-[(5Z)-5-(2-furfurylidene)-4-keto-2-thioxo-thi...)
Show SMILES OC(=O)c1ccc(NC(=O)CCN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C18H14N2O6S2/c21-13-8-10(3-4-12(13)17(24)25)19-15(22)5-6-20-16(23)14(28-18(20)27)9-11-2-1-7-26-11/h1-4,7-9,21H,5-6H2,(H,19,22)(H,24,25)/b14-9-
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n/an/a 1.18E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM75042
PNG
((6Z)-5-imino-6-(1H-indol-3-ylmethylene)-3-(methyls...)
Show SMILES CS(=O)(=O)c1nsc2nc(=O)c(\C=C3/C=Nc4ccccc34)c(N)n12
Show InChI InChI=1S/C15H11N5O3S2/c1-25(22,23)15-19-24-14-18-13(21)10(12(16)20(14)15)6-8-7-17-11-5-3-2-4-9(8)11/h2-7H,16H2,1H3/b8-6+
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n/an/a 1.19E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM66209
PNG
(3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-h...)
Show SMILES Cc1cc(no1)N1C(C(C(=O)c2cc3ccccc3o2)C(=O)C1=O)c1cccc(Cl)c1
Show InChI InChI=1S/C23H15ClN2O5/c1-12-9-18(25-31-12)26-20(14-6-4-7-15(24)10-14)19(22(28)23(26)29)21(27)17-11-13-5-2-3-8-16(13)30-17/h2-11,19-20H,1H3
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n/an/a 1.19E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM50430741
PNG
(CHEMBL2333942)
Show SMILES COC(=O)c1ccc(cc1)C(=O)Nc1nc2ccc(cc2s1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C23H17N3O4S/c1-30-22(29)15-9-7-14(8-10-15)20(27)26-23-25-18-12-11-16(13-19(18)31-23)21(28)24-17-5-3-2-4-6-17/h2-13H,1H3,(H,24,28)(H,25,26,27)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of HD exon 1 fusion protein with 51 glutamine residues (unknown origin) aggregation expressed in Escherichia coli SURE after 16 hrs by Wes...


Citation and Details
More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96523
PNG
(Cefotaxime sodium salt | MLS002222330 | SMR0013072...)
Show SMILES CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)c1csc(N)n1
Show InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1
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n/an/a 1.21E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96424
PNG
(5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfanylmethy...)
Show SMILES CCCCNC(=O)c1onc(CSc2cccc3ccccc23)c1C(O)=O
Show InChI InChI=1S/C20H20N2O4S/c1-2-3-11-21-19(23)18-17(20(24)25)15(22-26-18)12-27-16-10-6-8-13-7-4-5-9-14(13)16/h4-10H,2-3,11-12H2,1H3,(H,21,23)(H,24,25)
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n/an/a 1.21E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96519
PNG
(4-chloranyl-2-[2-[4-[(4-fluorophenyl)sulfonyl-meth...)
Show SMILES CN(c1ccc(OCC(=O)Nc2cc(Cl)ccc2C(O)=O)cc1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H18ClFN2O6S/c1-26(33(30,31)18-9-3-15(24)4-10-18)16-5-7-17(8-6-16)32-13-21(27)25-20-12-14(23)2-11-19(20)22(28)29/h2-12H,13H2,1H3,(H,25,27)(H,28,29)
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n/an/a 1.24E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM50258237
PNG
(6-bromo-4-(4-methylpiperazin-1-yl)quinazoline | CH...)
Show SMILES CN1CCN(CC1)c1ncnc2ccc(Br)cc12
Show InChI InChI=1S/C13H15BrN4/c1-17-4-6-18(7-5-17)13-11-8-10(14)2-3-12(11)15-9-16-13/h2-3,8-9H,4-7H2,1H3
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n/an/a 1.31E+3n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of Huntingtin protein aggregation by cell based assay


Citation and Details
More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96417
PNG
(5-(4-methyl-1-naphthalenyl)-N-(4-methylphenyl)sulf...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(o1)-c1ccc(C)c2ccccc12
Show InChI InChI=1S/C23H19NO4S/c1-15-7-10-17(11-8-15)29(26,27)24-23(25)22-14-13-21(28-22)20-12-9-16(2)18-5-3-4-6-19(18)20/h3-14H,1-2H3,(H,24,25)
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n/an/a 1.34E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96537
PNG
(1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-methyl...)
Show SMILES CC1(CCN1C(=O)C1(CCC1)c1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H25ClN2O4S/c1-25(23(30)28-34(32,33)22-12-7-18-5-2-3-6-19(18)17-22)15-16-29(25)24(31)26(13-4-14-26)20-8-10-21(27)11-9-20/h2-3,5-12,17H,4,13-16H2,1H3,(H,28,30)
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n/an/a 1.37E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96536
PNG
(MLS003121794 | N-[3-(difluoromethoxy)phenyl]sulfon...)
Show SMILES FC(F)Oc1cccc(c1)S(=O)(=O)NC(=O)Cn1cc(COc2ccc3ccccc3c2)nn1
Show InChI InChI=1S/C22H18F2N4O5S/c23-22(24)33-19-6-3-7-20(11-19)34(30,31)26-21(29)13-28-12-17(25-27-28)14-32-18-9-8-15-4-1-2-5-16(15)10-18/h1-12,22H,13-14H2,(H,26,29)
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n/an/a 1.45E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM61059
PNG
(2-[5-(2,5-Dichloro-phenyl)-furan-2-yl]-6-mercapto-...)
Show SMILES Clc1ccc(Cl)c(c1)-c1ccc(o1)C1NC(=O)C(C#N)C(=S)N1c1ccccc1
Show InChI InChI=1S/C21H13Cl2N3O2S/c22-12-6-7-16(23)14(10-12)17-8-9-18(28-17)19-25-20(27)15(11-24)21(29)26(19)13-4-2-1-3-5-13/h1-10,15,19H,(H,25,27)
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n/an/a 1.47E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96507
PNG
(4,5-dimethoxy-2-[({4-[(methylanilino)sulfonyl]-2-t...)
Show SMILES COc1cc(NC(=O)c2cc(cs2)S(=O)(=O)N(C)c2ccccc2)c(cc1OC)C(O)=O
Show InChI InChI=1S/C21H20N2O7S2/c1-23(13-7-5-4-6-8-13)32(27,28)14-9-19(31-12-14)20(24)22-16-11-18(30-3)17(29-2)10-15(16)21(25)26/h4-12H,1-3H3,(H,22,24)(H,25,26)
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n/an/a 1.48E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96472
PNG
(1-(phenylmethyl)-3-[6-[2,4,6-trioxo-3-(phenylmethy...)
Show SMILES O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCCCCCN1C(=O)CC(=O)N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C28H30N4O6/c33-23-17-25(35)31(19-21-11-5-3-6-12-21)27(37)29(23)15-9-1-2-10-16-30-24(34)18-26(36)32(28(30)38)20-22-13-7-4-8-14-22/h3-8,11-14H,1-2,9-10,15-20H2
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n/an/a 1.52E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM53765
PNG
(4-({2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-...)
Show SMILES CSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c(=O)[nH]1
Show InChI InChI=1S/C25H20N6O2S/c1-15-20(24(33)31(30-15)18-12-11-16-7-3-4-8-17(16)13-18)14-26-21-10-6-5-9-19(21)22-23(32)27-25(34-2)29-28-22/h3-14,30H,1-2H3,(H,27,29,32)
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n/an/a 1.54E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96412
PNG
(2-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-...)
Show SMILES Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)no1
Show InChI InChI=1S/C19H19N3O4S/c1-12-8-9-13(2)17(10-12)27(24,25)22-16-7-5-4-6-15(16)19(23)20-18-11-14(3)26-21-18/h4-11,22H,1-3H3,(H,20,21,23)
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n/an/a 1.55E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM76195
PNG
(6-Oxo-6H-pyran-3-carboxylic acid N'-(2-bromo-1...)
Show SMILES CC1(CC1Br)C(=O)NNC(=O)c1ccc(=O)oc1
Show InChI InChI=1S/C11H11BrN2O4/c1-11(4-7(11)12)10(17)14-13-9(16)6-2-3-8(15)18-5-6/h2-3,5,7H,4H2,1H3,(H,13,16)(H,14,17)
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n/an/a 1.59E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96461
PNG
(3-methyl-1-(3-methylphenyl)-6-thiophen-2-yl-4-pyra...)
Show SMILES Cc1nn(-c2cccc(C)c2)c2nc(cc(C(O)=O)c12)-c1cccs1
Show InChI InChI=1S/C19H15N3O2S/c1-11-5-3-6-13(9-11)22-18-17(12(2)21-22)14(19(23)24)10-15(20-18)16-7-4-8-25-16/h3-10H,1-2H3,(H,23,24)
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n/an/a 1.60E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM95185
PNG
(2-[[6-[(2-carbethoxyphenyl)carbamoyl]-1,2,3,4-tetr...)
Show SMILES CCOC(=O)c1ccccc1NC(=O)c1ccc2c(SCC(O)=O)c3CCCCc3nc2c1
Show InChI InChI=1S/C25H24N2O5S/c1-2-32-25(31)18-8-4-6-10-20(18)27-24(30)15-11-12-17-21(13-15)26-19-9-5-3-7-16(19)23(17)33-14-22(28)29/h4,6,8,10-13H,2-3,5,7,9,14H2,1H3,(H,27,30)(H,28,29)
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n/an/a 1.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM65287
PNG
(MLS000664026 | N-[(2-{[5-(4-methoxyphenyl)-1H-pyra...)
Show SMILES COc1ccc(cc1)-c1cc([nH]n1)C(=O)NNC(=S)NC(=O)c1c(C)onc1-c1ccccc1
Show InChI InChI=1S/C23H20N6O4S/c1-13-19(20(29-33-13)15-6-4-3-5-7-15)22(31)24-23(34)28-27-21(30)18-12-17(25-26-18)14-8-10-16(32-2)11-9-14/h3-12H,1-2H3,(H,25,26)(H,27,30)(H2,24,28,31,34)
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n/an/a 1.64E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96545
PNG
(2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulf...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 1.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Homo sapiens huntingtin (HTT), mRNA


(Homo sapiens)
BDBM96492
PNG
(2-[[5-cyano-6-(2-furanyl)-4-oxo-1H-pyrimidin-2-yl]...)
Show SMILES CCc1ccc(NC(=O)C(C)Sc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1
Show InChI InChI=1S/C20H18N4O3S/c1-3-13-6-8-14(9-7-13)22-18(25)12(2)28-20-23-17(16-5-4-10-27-16)15(11-21)19(26)24-20/h4-10,12H,3H2,1-2H3,(H,22,25)(H,23,24,26)
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n/an/a 1.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
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