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Compile Data Set for Download or QSAR

Found 37 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase family 1 member A3'   
Target/Host
(Institution)
LigandTarget/Host
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 family 1 member A3


(Homo sapiens (Human))
BDBM50459603
PNG
(CHEMBL4213331)
Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O
Show InChI InChI=1S/C19H15FN4OS/c1-23-17-16(11-21-23)18(25)24(15-8-3-2-4-9-15)19(22-17)26-12-13-6-5-7-14(20)10-13/h2-11H,12H2,1H3
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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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459588
PNG
(CHEMBL4210115)
Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1
Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2
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n/an/a 120n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459613
PNG
(CHEMBL4214509)
Show SMILES Cn1cc2c(n1)nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O
Show InChI InChI=1S/C19H15FN4OS/c1-23-11-16-17(22-23)21-19(26-12-13-6-5-7-14(20)10-13)24(18(16)25)15-8-3-2-4-9-15/h2-11H,12H2,1H3
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n/an/a 130n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459593
PNG
(CHEMBL4217452)
Show SMILES Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1
Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-24-20-19(11-26(25-20)10-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-9,11,16H,10,12-14H2
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n/an/a 130n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459602
PNG
(CHEMBL4216790)
Show SMILES Fc1cccc(CSc2nc3n(ncc3c(=O)n2-c2ccccc2)C2COC2)c1
Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-24-19-18(10-23-26(19)17-11-28-12-17)20(27)25(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2
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n/an/a 170n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236905
PNG
(CHEMBL1349972)
Show SMILES Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
Show InChI InChI=1S/C16H14O3/c1-8-9(2)18-14-7-15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3
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n/an/a 170n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459612
PNG
(CHEMBL4205216)
Show SMILES Fc1cccc(CSc2nc3nn(CC4CC4)cc3c(=O)n2-c2ccccc2)c1
Show InChI InChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-24-20-19(13-26(25-20)12-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11,13,15H,9-10,12,14H2
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n/an/a 170n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459599
PNG
(CHEMBL4213859)
Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(CCc1ccccc1)c2=O
Show InChI InChI=1S/C21H19FN4OS/c1-25-19-18(13-23-25)20(27)26(11-10-15-6-3-2-4-7-15)21(24-19)28-14-16-8-5-9-17(22)12-16/h2-9,12-13H,10-11,14H2,1H3
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n/an/a 180n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236900
PNG
(CHEMBL4072941)
Show SMILES Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3
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n/an/a 270n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459586
PNG
(CHEMBL4217294)
Show SMILES Fc1cccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c1
Show InChI InChI=1S/C18H13FN4OS/c19-13-6-4-5-12(9-13)11-25-18-21-16-15(10-20-22-16)17(24)23(18)14-7-2-1-3-8-14/h1-10H,11H2,(H,20,22)
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n/an/a 390n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236899
PNG
(CHEMBL4099822)
Show SMILES CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3
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n/an/a 400n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459584
PNG
(CHEMBL4205099)
Show SMILES Fc1cccc(CSc2nc3n(CC4CC4)ncc3c(=O)n2-c2ccccc2)c1
Show InChI InChI=1S/C22H19FN4OS/c23-17-6-4-5-16(11-17)14-29-22-25-20-19(12-24-26(20)13-15-9-10-15)21(28)27(22)18-7-2-1-3-8-18/h1-8,11-12,15H,9-10,13-14H2
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n/an/a 550n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459611
PNG
(CHEMBL4218404)
Show SMILES Fc1cccc(CSc2nc3n(CC4COC4)ncc3c(=O)n2-c2ccccc2)c1
Show InChI InChI=1S/C22H19FN4O2S/c23-17-6-4-5-15(9-17)14-30-22-25-20-19(10-24-26(20)11-16-12-29-13-16)21(28)27(22)18-7-2-1-3-8-18/h1-10,16H,11-14H2
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n/an/a 610n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459583
PNG
(CHEMBL4205427)
Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccc(Cl)cc1)c2=O
Show InChI InChI=1S/C19H14ClFN4OS/c1-24-17-16(10-22-24)18(26)25(15-7-5-13(20)6-8-15)19(23-17)27-11-12-3-2-4-14(21)9-12/h2-10H,11H2,1H3
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n/an/a 750n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459594
PNG
(CHEMBL4213258)
Show SMILES COc1ccc(cc1)-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O
Show InChI InChI=1S/C20H17FN4O2S/c1-24-18-17(11-22-24)19(26)25(15-6-8-16(27-2)9-7-15)20(23-18)28-12-13-4-3-5-14(21)10-13/h3-11H,12H2,1-2H3
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n/an/a 780n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459588
PNG
(CHEMBL4210115)
Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1
Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A3 in human PEO1 cells assessed as reduction in aldefluor positive cells incubated for 30 mins by aldefluor assay


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459588
PNG
(CHEMBL4210115)
Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1
Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of ALDH1A3 in human OVCAR5 cells assessed as reduction in aldefluor positive cells incubated for 30 mins by aldefluor assay


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459609
PNG
(CHEMBL4214000)
Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O
Show InChI InChI=1S/C23H21FN4OS/c1-15-5-2-3-8-20(15)28-22(29)19-13-27(12-16-9-10-16)26-21(19)25-23(28)30-14-17-6-4-7-18(24)11-17/h2-8,11,13,16H,9-10,12,14H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236896
PNG
(CHEMBL4064364)
Show SMILES CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
Show InChI InChI=1S/C16H16O3/c1-4-5-11-10(3)13-6-12-9(2)8-18-14(12)7-15(13)19-16(11)17/h6-8H,4-5H2,1-3H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459610
PNG
(CHEMBL4206667)
Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C)cc2c1=O
Show InChI InChI=1S/C20H17FN4OS/c1-13-6-3-4-9-17(13)25-19(26)16-11-24(2)23-18(16)22-20(25)27-12-14-7-5-8-15(21)10-14/h3-11H,12H2,1-2H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459595
PNG
(CHEMBL4210318)
Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1cccc(Cl)c1)c2=O
Show InChI InChI=1S/C19H14ClFN4OS/c1-24-17-16(10-22-24)18(26)25(15-7-3-5-13(20)9-15)19(23-17)27-11-12-4-2-6-14(21)8-12/h2-10H,11H2,1H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459604
PNG
(CHEMBL4209599)
Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O
Show InChI InChI=1S/C23H21FN4O2S/c1-15-5-2-3-8-20(15)28-22(29)19-11-27(10-17-12-30-13-17)26-21(19)25-23(28)31-14-16-6-4-7-18(24)9-16/h2-9,11,17H,10,12-14H2,1H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459587
PNG
(CHEMBL4218920)
Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1
Show InChI InChI=1S/C22H19FN4O2S/c1-14-5-2-3-8-19(14)27-21(28)18-10-26(17-11-29-12-17)25-20(18)24-22(27)30-13-15-6-4-7-16(23)9-15/h2-10,17H,11-13H2,1H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459607
PNG
(CHEMBL4204451)
Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O
Show InChI InChI=1S/C20H17FN4OS/c1-13-6-3-4-9-17(13)25-19(26)16-11-22-24(2)18(16)23-20(25)27-12-14-7-5-8-15(21)10-14/h3-11H,12H2,1-2H3
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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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50456246
PNG
(CHEMBL4202537)
Show SMILES CC1(C)CCC(=CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C23H28FN3O3S/c1-23(2)8-6-16(7-9-23)21-18-14-17(24)4-5-20(18)25-15-19(21)22(28)26-10-12-27(13-11-26)31(3,29)30/h4-6,14-15H,7-13H2,1-3H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A3 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...


J Med Chem 61: 4883-4903 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50456247
PNG
(CHEMBL4213848)
Show SMILES Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1
Show InChI InChI=1S/C30H30FN5O2/c31-23-8-9-26-24(18-23)27(34-12-10-30(20-32,11-13-34)22-4-2-1-3-5-22)25(19-33-26)29(38)36-16-14-35(15-17-36)28(37)21-6-7-21/h1-5,8-9,18-19,21H,6-7,10-17H2
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n/an/a 5.00E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A3 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...


J Med Chem 61: 4883-4903 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459591
PNG
(CHEMBL4209261)
Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(Cc1ccccc1)c2=O
Show InChI InChI=1S/C20H17FN4OS/c1-24-18-17(11-22-24)19(26)25(12-14-6-3-2-4-7-14)20(23-18)27-13-15-8-5-9-16(21)10-15/h2-11H,12-13H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459596
PNG
(CHEMBL4210829)
Show SMILES COc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O
Show InChI InChI=1S/C20H17FN4O2S/c1-24-18-15(11-22-24)19(26)25(16-8-3-4-9-17(16)27-2)20(23-18)28-12-13-6-5-7-14(21)10-13/h3-11H,12H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459589
PNG
(CHEMBL4205844)
Show SMILES Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1Cl)c2=O
Show InChI InChI=1S/C19H14ClFN4OS/c1-24-17-14(10-22-24)18(26)25(16-8-3-2-7-15(16)20)19(23-17)27-11-12-5-4-6-13(21)9-12/h2-10H,11H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236906
PNG
(CHEMBL4072973)
Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459585
PNG
(CHEMBL4204754)
Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(CC3CC3)ncc2c1=O
Show InChI InChI=1S/C23H21FN4OS/c1-15-5-2-3-8-20(15)28-22(29)19-12-25-27(13-16-9-10-16)21(19)26-23(28)30-14-17-6-4-7-18(24)11-17/h2-8,11-12,16H,9-10,13-14H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50236904
PNG
(CHEMBL1335126)
Show SMILES Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
Show InChI InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM65735
PNG
(7-butyl-8-[[4-(3-chlorophenyl)-1-piperazinyl]methy...)
Show SMILES CCCCn1c(CN2CCN(CC2)c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H29ClN6O2/c1-4-5-9-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-10-12-28(13-11-27)17-8-6-7-16(23)14-17/h6-8,14H,4-5,9-13,15H2,1-3H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A3 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(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>1.00E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A3 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50076544
PNG
(CHEMBL3416553)
Show SMILES CCCCn1c(CN2CCN(CC2)c2ccc(OC)cc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C23H32N6O3/c1-5-6-11-29-19(24-21-20(29)22(30)26(3)23(31)25(21)2)16-27-12-14-28(15-13-27)17-7-9-18(32-4)10-8-17/h7-10H,5-6,11-16H2,1-4H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A3 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/s2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...


J Med Chem 60: 2439-2455 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01825
BindingDB Entry DOI: 10.7270/Q2M32Z11
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50459608
PNG
(CHEBI:90441 | CHEMBL3276621)
Show SMILES ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
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261n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH1A3


J Med Chem 61: 8754-8773 (2018)

More data for this
Ligand-Target Pair