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Compile Data Set for Download or QSAR

Found 82 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1 (ALDH1A1)' 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
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076550
PNG
(CHEMBL3416554)
Show SMILES CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
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96n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Non-competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 8...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076741
PNG
(CHEMBL3416562)
Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1
Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3
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230n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 uM aceta...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076740
PNG
(CHEMBL1382328)
Show SMILES Cn1c2nc(CN3CCC(CC3)C(N)=O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C23H30N6O3/c1-26-21-19(22(31)27(2)23(26)32)29(12-6-9-16-7-4-3-5-8-16)18(25-21)15-28-13-10-17(11-14-28)20(24)30/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,24,30)
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240n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 u...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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290n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Noncompetitive/mixed type inhibition of human ALDH1A1 by Lineweaver-Burk plot analysis in presence of NAD+


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
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720n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Uncompetitive partial inhibition of recombinant human ALDH1A1 using 200 uM propionaldehyde as substrate by Lineweaver-Burk plot analysis in presence ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
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800n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Non-competitive partial inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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900n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of human ALDH1A1 using propionaldehyde as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50272239
PNG
(4-amino-4-methyl-pent-2-ynthioic acid S-methyl est...)
Show SMILES CSC(=O)C#CC(C)(C)N
Show InChI InChI=1S/C7H11NOS/c1-7(2,8)5-4-6(9)10-3/h8H2,1-3H3
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2.80E+5n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of ALDH1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM22794
PNG
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)
Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2
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n/an/a 20n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448806
PNG
(CHEMBL3128209)
Show SMILES CCCCCN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H15NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM47880
PNG
(1-(3-phenylpropyl)indole-2,3-dione | 1-(3-phenylpr...)
Show SMILES O=C1N(CCCc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H15NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2
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n/an/a 50n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076742
PNG
(CHEBI:86194 | CHEMBL3416563)
Show SMILES CCN(CC)c1ccc(C=O)cc1
Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
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n/an/a 57n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50133625
PNG
(1-Benzyl-5-chloro-1H-indole-2,3-dione | CHEMBL3366...)
Show SMILES Clc1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C15H10ClNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2
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n/an/a 60n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448804
PNG
(CHEMBL3128205)
Show SMILES O=C1N(CCc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C16H13NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
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n/an/a 70n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM47902
PNG
(1-[(2E)-3-phenylprop-2-enyl]-1H-indole-2,3-dione |...)
Show SMILES O=C1N(C\C=C\c2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/b9-6+
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n/an/a 70n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448803
PNG
(CHEMBL3128206)
Show SMILES Clc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12ClNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
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n/an/a 90n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076550
PNG
(CHEMBL3416554)
Show SMILES CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
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n/an/a 210n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076555
PNG
(CHEMBL3416557)
Show SMILES Cc1cccc(Cn2c(CN3CCN(CC3)C(=O)c3ccco3)nc3n(C)c(=O)n(C)c(=O)c23)c1
Show InChI InChI=1S/C25H28N6O4/c1-17-6-4-7-18(14-17)15-31-20(26-22-21(31)24(33)28(3)25(34)27(22)2)16-29-9-11-30(12-10-29)23(32)19-8-5-13-35-19/h4-8,13-14H,9-12,15-16H2,1-3H3
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n/an/a 240n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076742
PNG
(CHEBI:86194 | CHEMBL3416563)
Show SMILES CCN(CC)c1ccc(C=O)cc1
Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
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n/an/a 520n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 G458N mutant using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vi...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448801
PNG
(CHEMBL3128203)
Show SMILES Clc1ccc2N(C\C=C\c3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H12ClNO2/c18-13-8-9-15-14(11-13)16(20)17(21)19(15)10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2/b7-4+
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n/an/a 570n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448805
PNG
(CHEMBL3128210)
Show SMILES Brc1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C15H10BrNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2
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n/an/a 580n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445562
PNG
(CHEMBL3102994)
Show SMILES Cc1cc(c(C)n1-c1ccc(Cl)c(Cl)c1)-c1nnc2CCCCCn12
Show InChI InChI=1S/C19H20Cl2N4/c1-12-10-15(19-23-22-18-6-4-3-5-9-24(18)19)13(2)25(12)14-7-8-16(20)17(21)11-14/h7-8,10-11H,3-6,9H2,1-2H3
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n/an/a 607n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223459
PNG
(US9320722, CD7)
Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc12
Show InChI InChI=1/C19H18N2O5/c1-2-26-17(23)12-21-15-9-4-3-7-13(15)19(25,18(21)24)11-16(22)14-8-5-6-10-20-14/h3-10,25H,2,11-12H2,1H3
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US Patent
n/an/a 700n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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n/an/a 720n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM30972
PNG
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)
Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3
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n/an/a 800n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223460
PNG
(US9320722, CD8)
Show SMILES CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc12
Show InChI InChI=1/C19H18N2O5/c1-2-26-17(23)12-21-15-6-4-3-5-14(15)19(25,18(21)24)11-16(22)13-7-9-20-10-8-13/h3-10,25H,2,11-12H2,1H3
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n/an/a 800n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076551
PNG
(CHEMBL3416555)
Show SMILES CC(C)CCn1c(CN2CCC(C)CC2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H31N5O2/c1-13(2)6-11-24-15(12-23-9-7-14(3)8-10-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3
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n/an/a 920n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076743
PNG
(CHEMBL1527610)
Show SMILES COc1ccc(cc1OC)C(=O)CSC#N
Show InChI InChI=1S/C11H11NO3S/c1-14-10-4-3-8(5-11(10)15-2)9(13)6-16-7-12/h3-5H,6H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445514
PNG
(CHEMBL3103040)
Show SMILES COc1ccc(cc1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C20H21N3O2/c1-25-17-8-6-16(7-9-17)23-14-21-18-13-15(5-10-19(18)23)20(24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3
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n/an/a 1.36E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445557
PNG
(CHEMBL3102998)
Show SMILES Cc1cc(c(C)n1-c1cccc(c1)C(F)(F)F)-c1nnc2CCCCCn12
Show InChI InChI=1S/C20H21F3N4/c1-13-11-17(19-25-24-18-9-4-3-5-10-26(18)19)14(2)27(13)16-8-6-7-15(12-16)20(21,22)23/h6-8,11-12H,3-5,9-10H2,1-2H3
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n/an/a 1.52E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445534
PNG
(CHEMBL3103021)
Show SMILES Cc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCC(C)(C)C1
Show InChI InChI=1S/C22H25N3O/c1-16-6-4-7-18(12-16)25-15-23-19-13-17(8-9-20(19)25)21(26)24-11-5-10-22(2,3)14-24/h4,6-9,12-13,15H,5,10-11,14H2,1-3H3
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n/an/a 1.92E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445521
PNG
(CHEMBL3103033)
Show SMILES Clc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C19H18ClN3O/c20-15-5-4-6-16(12-15)23-13-21-17-11-14(7-8-18(17)23)19(24)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2
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n/an/a 1.92E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448802
PNG
(CHEMBL3128207)
Show SMILES Brc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12BrNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076740
PNG
(CHEMBL1382328)
Show SMILES Cn1c2nc(CN3CCC(CC3)C(N)=O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C23H30N6O3/c1-26-21-19(22(31)27(2)23(26)32)29(12-6-9-16-7-4-3-5-8-16)18(25-21)15-28-13-10-17(11-14-28)20(24)30/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,24,30)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076670
PNG
(CHEMBL3416559)
Show SMILES Cc1ccc(Cn2c(CN3CCN(CC3)c3ccccc3)nc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C26H30N6O2/c1-19-9-11-20(12-10-19)17-32-22(27-24-23(32)25(33)29(3)26(34)28(24)2)18-30-13-15-31(16-14-30)21-7-5-4-6-8-21/h4-12H,13-18H2,1-3H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445519
PNG
(CHEMBL3103035)
Show SMILES FC(F)(F)c1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C20H18F3N3O/c21-20(22,23)15-5-4-6-16(12-15)26-13-24-17-11-14(7-8-18(17)26)19(27)25-9-2-1-3-10-25/h4-8,11-13H,1-3,9-10H2
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n/an/a 2.42E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445555
PNG
(CHEMBL3103000)
Show SMILES Cc1cc(c(C)n1-c1ccc(C)cc1)-c1nnc2CCCCCn12
Show InChI InChI=1S/C20H24N4/c1-14-8-10-17(11-9-14)24-15(2)13-18(16(24)3)20-22-21-19-7-5-4-6-12-23(19)20/h8-11,13H,4-7,12H2,1-3H3
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n/an/a 2.42E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076743
PNG
(CHEMBL1527610)
Show SMILES COc1ccc(cc1OC)C(=O)CSC#N
Show InChI InChI=1S/C11H11NO3S/c1-14-10-4-3-8(5-11(10)15-2)9(13)6-16-7-12/h3-5H,6H2,1-2H3
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n/an/a 3.10E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 G458N mutant using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vi...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076552
PNG
(CHEMBL1311611)
Show SMILES CC(C)CCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50448798
PNG
(CHEMBL3128217)
Show SMILES Fc1ccccc1CN1CCN(CN2C(=O)C(=O)c3ccccc23)CC1
Show InChI InChI=1S/C20H20FN3O2/c21-17-7-3-1-5-15(17)13-22-9-11-23(12-10-22)14-24-18-8-4-2-6-16(18)19(25)20(24)26/h1-8H,9-14H2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223461
PNG
(US9320722, CD10)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(O)C(=O)c1cccs1
Show InChI InChI=1/C13H13NO4S2/c1-9-4-6-10(7-5-9)20(17,18)14-13(16)12(15)11-3-2-8-19-11/h2-8,13-14,16H,1H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223463
PNG
(US9320722, CD12)
Show SMILES OC(NC(=O)c1ccncc1)C(=O)c1cccs1
Show InChI InChI=1/C12H10N2O3S/c15-10(9-2-1-7-18-9)12(17)14-11(16)8-3-5-13-6-4-8/h1-7,12,17H,(H,14,16)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076741
PNG
(CHEMBL3416562)
Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1
Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3
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n/an/a 4.60E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50445561
PNG
(CHEMBL3102995)
Show SMILES Cc1cc(c(C)n1-c1cccc(Cl)c1)-c1nnc2CCCCCn12
Show InChI InChI=1S/C19H21ClN4/c1-13-11-17(14(2)24(13)16-8-6-7-15(20)12-16)19-22-21-18-9-4-3-5-10-23(18)19/h6-8,11-12H,3-5,9-10H2,1-2H3
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n/an/a 4.82E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076502
PNG
(CHEMBL1524501)
Show SMILES CCCCn1c(Oc2ccc(cc2)C(=O)OC)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H22N4O5/c1-5-6-11-23-14-15(21(2)19(26)22(3)16(14)24)20-18(23)28-13-9-7-12(8-10-13)17(25)27-4/h7-10H,5-6,11H2,1-4H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076553
PNG
(CHEMBL1538964)
Show SMILES CC(C)CCn1c(CN2CCOCC2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C17H27N5O3/c1-12(2)5-6-22-13(11-21-7-9-25-10-8-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3
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n/an/a 5.80E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223462
PNG
(US9320722, CD11)
Show SMILES OC(NC(=O)c1cccnc1)C(=O)c1cccs1
Show InChI InChI=1/C12H10N2O3S/c15-10(9-4-2-6-18-9)12(17)14-11(16)8-3-1-5-13-7-8/h1-7,12,17H,(H,14,16)
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US Patent
n/an/a 5.90E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076719
PNG
(CHEMBL1504752)
Show SMILES CCN1CCN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CC(=O)c2ccccc2)CC1
Show InChI InChI=1S/C22H28N6O3/c1-4-26-10-12-27(13-11-26)15-18-23-20-19(21(30)25(3)22(31)24(20)2)28(18)14-17(29)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3
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n/an/a 6.10E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


Citation and Details
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223465
PNG
(US9320722, CD13)
Show SMILES CCn1c(cs\c1=N\c1ccccc1)-c1ccc(OC)c(F)c1
Show InChI InChI=1S/C18H17FN2OS/c1-3-21-16(13-9-10-17(22-2)15(19)11-13)12-23-18(21)20-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/b20-18+
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US Patent
n/an/a 6.30E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM223464
PNG
(US9320722, CD3)
Show SMILES O=C1Nc2ccccc2C11Oc2ccccc2C2CC(=NN12)c1ccccc1
Show InChI InChI=1/C23H17N3O2/c27-22-23(17-11-5-6-12-18(17)24-22)26-20(16-10-4-7-13-21(16)28-23)14-19(25-26)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,24,27)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Indiana University Research and Technology Corporation

US Patent


Assay Description
IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo...


US Patent US9320722 (2016)

More data for this
Ligand-Target Pair
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