BDBM12341 CHEMBL178681::CHEMBL359657::US8609708, 1::US8609708, 31::[5-(pyridin-3-yl)thiophen-2-yl]methanamine::nicotine 3-heteroaromatic analogue 1a

SMILES NCc1ccc(s1)-c1cccnc1

InChI Key InChIKey=JHLIGYPHPBLDDL-UHFFFAOYSA-N

Data  3 KI  21 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 12341   

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

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataKi:  20nMAssay 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
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataKi:  80nM ΔG°:  -10.1kcal/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

LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataKi:  2.94E+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 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  1.53E+4nMAssay 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

LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  5.70E+4nMAssay 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
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  160nMpH: 7.5Assay Description:To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prio...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 2B6(Homo sapiens (Human))
TBA

US Patent
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  5.22E+4nMpH: 7.5Assay Description:To gain insight into the selectivity of the synthetic compounds for inhibition of other CYPs, we examined the major CYPs present in human liver. Prio...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCytochrome P450 2C9(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  8.90E+3nMAssay Description:Inhibitory concentration against human cytochrome P-450 2C9More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2D6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  1.68E+5nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2D6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C19(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  2.00E+3nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2C19More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  170nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2A6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2B6(Homo sapiens (Human))
TBA

US Patent
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  5.22E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2B6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2E1(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  4.02E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2E1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2D6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  1.97E+5nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2D6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  3.70E+3nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2A6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C9(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  2.08E+5nMAssay Description:Inhibitory concentration against human cytochrome P-450 2C9More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2E1(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  7.75E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2E1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C19(Homo sapiens (Human))
Human Biomolecular Research Institute

Curated by ChEMBL
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  2.33E+5nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2C19More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  5.87E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 3A4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2B6(Homo sapiens (Human))
TBA

US Patent
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  2.56E+5nMAssay Description:Inhibitory concentration value against human cytochrome P-450 2B6More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  5.87E+4nMAssay 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
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  7.44E+3nMAssay 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
LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  172nMAssay 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 3A4(Homo sapiens (Human))
Human Biomolecular Research Institute

LigandPNGBDBM12341(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Affinity DataIC50:  7.75E+4nMAssay Description:Inhibitory concentration value against human cytochrome P-450 3A4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed