BDBM12348 3-(pyridin-3-yl)prop-2-yn-1-amine::CHEMBL360541::US8609708, 3::nicotine 3-heteroaromatic analogue 3a

SMILES NCC#Cc1cccnc1

InChI Key InChIKey=BGKUWZFWNZFRMO-UHFFFAOYSA-N

Data  3 KI  12 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 12348   

TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataKi:  90nMAssay Description:Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataKi:  300nM ΔG°:  -9.25kcal/molepH: 7.5 T: 2°CAssay Description:To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataKi:  1.52E+4nMAssay Description:To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2E1(Homo sapiens (Human))
Washington State University

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  1.90E+4nMAssay Description:Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C9(Homo sapiens (Human))
Washington State University

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  3.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  4.00E+3nMAssay Description:Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2B6(Homo sapiens (Human))
Washington State University

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  2.20E+4nMAssay Description:Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C8(Homo sapiens (Human))
Washington State University

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  6.40E+3nMAssay Description:Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syst...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C19(Homo sapiens (Human))
Washington State University

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  7.60E+3nMAssay Description:Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syst...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
Washington State University

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  5.40E+3nMAssay Description:Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2D6(Homo sapiens (Human))
Washington State University

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  6.10E+3nMAssay Description:Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  1.28E+5nMAssay Description:To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  3.65E+5nMAssay Description:To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  514nMAssay Description:The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12348(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Affinity DataIC50:  160nMAssay Description:Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed