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Compile Data Set for Download or QSAR

Found 62 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50538688
PNG
(CHEMBL4642789)
Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3
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120n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527781
PNG
(CHEMBL4456676)
Show SMILES c1c(nc2ccc(cn12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H
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540n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using varying level of acetaldehyde as substr...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50538685
PNG
(CHEMBL4644541)
Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H
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8.70E+3n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ...


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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))
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50538688
PNG
(CHEMBL4642789)
Show SMILES COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3
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n/an/a 660n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527782
PNG
(CHEMBL4441577)
Show SMILES COc1ccc(cc1)-c1cn2cc(ccc2n1)-c1cc(OC)cc(OC)c1
Show InChI InChI=1S/C22H20N2O3/c1-25-18-7-4-15(5-8-18)21-14-24-13-16(6-9-22(24)23-21)17-10-19(26-2)12-20(11-17)27-3/h4-14H,1-3H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50538690
PNG
(CHEMBL4645309)
Show SMILES COc1cccc(c1)-c1cn2cccc(-c3ccc(Cl)cc3)c2n1
Show InChI InChI=1S/C20H15ClN2O/c1-24-17-5-2-4-15(12-17)19-13-23-11-3-6-18(20(23)22-19)14-7-9-16(21)10-8-14/h2-13H,1H3
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n/an/a 4.30E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527781
PNG
(CHEMBL4456676)
Show SMILES c1c(nc2ccc(cn12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527781
PNG
(CHEMBL4456676)
Show SMILES c1c(nc2ccc(cn12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
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)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
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)


Article DOI: 10.1021/acs.jmedchem.8b00270
BindingDB Entry DOI: 10.7270/Q2SB48BH
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527795
PNG
(CHEMBL4579414)
Show SMILES N#Cc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1
Show InChI InChI=1S/C20H13N3/c21-12-15-6-8-16(9-7-15)18-10-11-20-22-19(14-23(20)13-18)17-4-2-1-3-5-17/h1-11,13-14H
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527784
PNG
(CHEMBL4566360)
Show SMILES N#Cc1cccc(c1)-c1ccc2nc(cn2c1)-c1ccccc1
Show InChI InChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H
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n/an/a 5.30E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50538685
PNG
(CHEMBL4644541)
Show SMILES Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50538687
PNG
(CHEMBL4637120)
Show SMILES Fc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Show InChI InChI=1S/C19H13FN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527788
PNG
(CHEMBL4450023)
Show SMILES COc1cccc(c1)-c1cn2cc(ccc2n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H15ClN2O/c1-24-18-4-2-3-15(11-18)19-13-23-12-16(7-10-20(23)22-19)14-5-8-17(21)9-6-14/h2-13H,1H3
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50538689
PNG
(CHEMBL4640511)
Show SMILES COc1cccc(c1)-c1cn2cccc(-c3ccc(F)cc3)c2n1
Show InChI InChI=1S/C20H15FN2O/c1-24-17-5-2-4-15(12-17)19-13-23-11-3-6-18(20(23)22-19)14-7-9-16(21)10-8-14/h2-13H,1H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control


ACS Med Chem Lett 11: 963-970 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00686
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527789
PNG
(CHEMBL4454424)
Show SMILES COc1ccc(cc1)-c1cn2cc(ccc2n1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C22H20N2O3/c1-25-18-8-4-15(5-9-18)19-14-24-13-17(7-11-22(24)23-19)16-6-10-20(26-2)21(12-16)27-3/h4-14H,1-3H3
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
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))
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
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)


Article DOI: 10.1021/acs.jmedchem.8b00930
BindingDB Entry DOI: 10.7270/Q2V127F6
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527790
PNG
(CHEMBL4290215)
Show SMILES Cc1ccc(cc1)-c1cn2cc(ccc2n1)-c1ccccc1
Show InChI InChI=1S/C20H16N2/c1-15-7-9-17(10-8-15)19-14-22-13-18(11-12-20(22)21-19)16-5-3-2-4-6-16/h2-14H,1H3
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n/an/a 1.13E+4n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase family 1 member A3


(Homo sapiens (Human))
BDBM50527780
PNG
(CHEMBL4437739)
Show SMILES COc1ccc(cc1)-c1cn2cc(ccc2n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H18N2O2/c1-24-18-8-3-15(4-9-18)17-7-12-21-22-20(14-23(21)13-17)16-5-10-19(25-2)11-6-16/h3-14H,1-2H3
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n/an/a 1.14E+4n/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...


J Med Chem 63: 4603-4616 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01910
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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Article
PubMed
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
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