BDBM50341447 4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)butyl]-2-pyrrolidinyl}methyl)-1(2H)-phthalazinone::CHEMBL1767164
SMILES: Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
InChI Key: InChIKey=YANGEESWIGIKOP-UUWRZZSWSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Histamine H3 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation prox... | Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H3 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Binding affinity to human histamine H3 receptor | J Med Chem 54: 26-53 (2011) Article DOI: 10.1021/jm100064d BindingDB Entry DOI: 10.7270/Q2VQ33RV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H3 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at human Histamine H3 receptor expressed in CHO cell membranes assessed as inhibition of histamine-induced [35S]GTPgammaS binding... | Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H1 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay | Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H1 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at human Histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced calcium flux preincubated for 3... | Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H1 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal... | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H1 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 15.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Binding affinity to human histamine H1 receptor | J Med Chem 54: 26-53 (2011) Article DOI: 10.1021/jm100064d BindingDB Entry DOI: 10.7270/Q2VQ33RV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adrenergic alpha1B (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 31.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging | Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adrenergic alpha1B (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at adrenergic alpha1B receptor (unknown origin) expressed in Rat1 cells assessed as inhibition of phenylephrine-induced Ca2+ flux... | Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Alpha-1A adrenergic receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 39.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging | Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Alpha-1A adrenergic receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at adrenergic alpha1A receptor (unknown origin) expressed in Rat1 cells assessed as inhibition of phenylephrine-induced Ca2+ flux... | Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 50.1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Displacement of [3H]dofetilide from human ERG | Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H1 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 0.794 | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay | Bioorg Med Chem 20: 6097-108 (2012) Article DOI: 10.1016/j.bmc.2012.08.032 BindingDB Entry DOI: 10.7270/Q2NG4RQC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Displacement of [3H]-dofetilide from human ERG expressed in CHOK1 cell membranes incubated for 4 hrs in dark by luminescent assay | Bioorg Med Chem Lett 26: 5855-5859 (2016) Article DOI: 10.1016/j.bmcl.2016.11.022 BindingDB Entry DOI: 10.7270/Q2DZ0B8Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Inhibition of CYP2D6 | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1A (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Inhibition of CYP1A2 | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Inhibition of CYP2C19 | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Inhibition of CYP2C9 | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Inhibition of CYP3A4 | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H1 receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 0.794 | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular cal... | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histamine H2 Receptor (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Binding affinity to human histamine H2 receptor | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50341447 (4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 50.1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Displacement of labeled dofetilide human ERG | J Med Chem 54: 2183-95 (2011) Article DOI: 10.1021/jm1013874 BindingDB Entry DOI: 10.7270/Q2GQ6Z2Z | |||||||||||
More data for this Ligand-Target Pair |