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BDBM50341448 4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-phthalazin-1-one::AZELASTINE::Astelin::Astepro::CHEMBL639::Optilast::Optivar::Rhinolast::rac-Azelastine
SMILES: CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChI Key: InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-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 H1 receptor (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet  | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | DrugBank Article PubMed | 1.20 | 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)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | DrugBank Article PubMed | 1.20 | 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)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | DrugBank Article PubMed | 1.26 | 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 | |||||||||||||
| 5-hydroxytryptamine receptor 2B (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com. Curated by ChEMBL | Assay Description Displacement of [3H]mesulergine from recombinant human 5-ht2B expressed in CHO cells | Bioorg Med Chem Lett 27: 4914-4919 (2017) Article DOI: 10.1016/j.bmcl.2017.09.020 BindingDB Entry DOI: 10.7270/Q2ZS300C | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Alpha-1A adrenergic receptor (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 50 | 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 | |||||||||||||
| Alpha-1A adrenergic receptor (Rattus norvegicus (Rat)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com. Curated by ChEMBL | Assay Description Displacement of [3H]prazosin from rat salivary gland adrenergic alpha1a receptor | Bioorg Med Chem Lett 27: 4914-4919 (2017) Article DOI: 10.1016/j.bmcl.2017.09.020 BindingDB Entry DOI: 10.7270/Q2ZS300C | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Adrenergic alpha1B (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 50 | 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 | |||||||||||||
| Adrenergic alpha1B (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 50.1 | 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 | |||||||||||||
| Alpha-1A adrenergic receptor (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 50.1 | 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 | |||||||||||||
| Histamine H3 receptor (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 148 | 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)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 148 | 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 | |||||||||||||
| 5-hydroxytryptamine receptor 2C (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com. Curated by ChEMBL | Assay Description Displacement of [3H]mesulergine from recombinant human 5-ht2C expressed in CHO cells | Bioorg Med Chem Lett 27: 4914-4919 (2017) Article DOI: 10.1016/j.bmcl.2017.09.020 BindingDB Entry DOI: 10.7270/Q2ZS300C | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Histamine H1 receptor (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | DrugBank Article PubMed | n/a | n/a | n/a | 0.200 | 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 | |||||||||||||
| Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 100 | 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 | |||||||||||||
| Muscarinic acetylcholine receptor M1 (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com. Curated by ChEMBL | Assay Description Displacement of [3H]AF-DX 384 from recombinant human M1 receptor expressed in CHO cells | Bioorg Med Chem Lett 27: 4914-4919 (2017) Article DOI: 10.1016/j.bmcl.2017.09.020 BindingDB Entry DOI: 10.7270/Q2ZS300C | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| P-glycoprotein 1 (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kanazawa University Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells | Eur J Pharm Sci 12: 505-13 (2001) BindingDB Entry DOI: 10.7270/Q2JH3NG1 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| P-glycoprotein 1 (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kanazawa University Curated by ChEMBL | Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.025 uM) in MDR1-expressing LLC-PK1 cells | Eur J Pharm Sci 12: 505-13 (2001) BindingDB Entry DOI: 10.7270/Q2JH3NG1 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Histamine H1 receptor (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | DrugBank Article PubMed | n/a | n/a | n/a | 0.200 | 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 | |||||||||||||
| Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Medicinal Chemistry, GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom. Electronic address: pan.a.procopiou@gsk.com. Curated by ChEMBL | Assay Description Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence... | Bioorg Med Chem Lett 27: 4914-4919 (2017) Article DOI: 10.1016/j.bmcl.2017.09.020 BindingDB Entry DOI: 10.7270/Q2ZS300C | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| 1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 100 | 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)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL | Assay Description Inhibition of 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 | |||||||||||||
| Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 100 | 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 | |||||||||||||
| Voltage-dependent L-type calcium channel subunit alpha-1C (Cavia porcellus) | BDBM50341448 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) | UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Jagiellonian University Curated by ChEMBL | Assay Description Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes | J Appl Toxicol 32: 858-66 (2012) Article DOI: 10.1002/jat.2784 BindingDB Entry DOI: 10.7270/Q2D79D5C | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
