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Compile Data Set for Download or QSAR

Found 366 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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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

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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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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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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)
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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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETD2


(Homo sapiens)
BDBM50075101
PNG
(CHEMBL3414624)
Show SMILES CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/s2
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n/an/a 800n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human SETD2 (1347 to 1711) using histamine H3 (20 to 50) as substrate assessed as transfer of [3H]-Me of [3H-Me]-SAM to peptide substra...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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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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)
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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n/an/a 1.01E+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)
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
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