lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: Isotope ligand 3H-8-OH-DPAT (67.0 Ci/mmol) was purchased from PerkinElmer Company; 5-HT was purchased from RBI Company; GF/C glass fiber filter paper was purchased from Whatman Company; Tris was imported and divided into aliquots; PPO, POPOP were purchased from Shanghai No. 1 Reagent Factory; lipid-soluble scintillation solution. Beckman LS-6500 Multi-function Liquid Scintillation Counter was used.Procedures(1) The prepared membrane was first applied with appropriate amount of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2), and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2) were added into each reaction tube.
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Receptor Binding Assay: Materials for the Receptor Binding AssayIsotope ligand [3H]-Ketanserin (67.0 Ci/mmol) was purchased from PerkinElmer Company; Methysergide was purchased from RBI Company; GF/C glass fiber filter paper was purchased from Whatman Company; Tris was imported and divided into aliquots; PPO, POPOP were purchased from Shanghai No. 1 Reagent Factory; lipid-soluble scintillation solution. Beckman LS-6500 Multi-function Liquid Scintillation Counter was used.Procedures(1) The prepared membrane was first applied with appropriate amount of buffer (0.05 M Tris-HCl buffer: 6.05 g of Tris was dissolved in 1000 ml of double-distilled water, and concentrated HCl was used to adjust to pH 7.5), and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer.
Measurement: IC50 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Assay: Competitive binding test for receptors: 20 μl of each of the test compounds and 20 μl of the radioactive ligand together with 160 μl of the receptor proteins were added into the reaction tubes, and the final concentrations of the test compound and the positive drug were all 10 μmol/L. After 50 min of incubation in 30° C. water bath, the tubes were immediately moved to ice bath to terminate the reactions. GF/C glass fiber filter papers were used for rapid sucking filtration on a Millipore cell sample collector, elution buffer (50 mM Tris-HCl, PH 7.4) was applied for 3 ml×3 times, and microwave was applied for 4-5 min for drying. The filter papers were moved into 0.5 ml centrifuge tubes, and 500 μl of lipid-soluble scintillation solution was added. The tubes were allowed to stand still for over 30 min in dark, and the intensities of radioactivity were measured by a counter.
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Receptor Binding Assay: (1) The prepared membrane was first applied with appropriate amount of homogenized liquid, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer were added into each reaction tube.(3) 100 uL of homogenized liquid was added into the total binding tube (TB), 100 uL of mianserin (final concentration 10-5 M) was added into the non-specific binding tube (NB), and 100 uL of the test compound (final concentration 10-5 M) was added into the specific binding tube (SB) for each compound.(4) 10 uL of radioactive ligand [3H]-mesulergine was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample).(5) Each of the reaction tubes was incubated at 37 degree.
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 5300.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: pERK High-Content Assay: Cell Culture: Chinese Hamster Ovary (CHO) cells stably expressing the hD2L dopamine receptor (Urban et al., Neuropsychopharmacology 32:67 (2007)) were maintained in Ham's F12 medium supplemented with 10% fetal bovine serum, 100 U/mL penicillin, 100 ug/mL streptomycin, and 0.5 ug/ml G418. On day 1 of the assay, cells were seeded onto black clear-bottom tissue culture-treated 96-well plates (Greiner, BioOne). On day 2 of the assay, cells were washed with serum-free medium (Ham's F-12, penicillin and streptomycin) and incubated in 100 uL serum-free medium overnight.Immunofluorescence: Automatic multichannel pipetters were used for liquid handling and multichannel vacuum manifolds for aspirations. Each tested concentration was typically measured in triplicate or quadruplicate. For concentration curves, half-log-dilutions were used. Drug dilutions were prepared in stimulation medium (serum-free medium, 100 mg/L ascorbic acid).
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 282.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai1 after 10 mins by BRET assay
Measurement: EC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai2 after 10 mins by BRET assay
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai3 after 10 mins by BRET assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged GalphaoA after 10 mins by BRET assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged GalphaoB after 10 mins by BRET assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 19560.1 nM (pChEMBL 4.710000038146973)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as induction of beta-arrestin 2 recruitment by BRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 574.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2S receptor expressed in HEK293T cell membranes coexpressing Galphao1 assessed as induction of nucleotide exchange preincubated for 30 mins followed by addition of [35S]GTPgammaS measured after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 479.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 and GRK2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2667.7 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 5109 nM (pChEMBL 5.289999961853027)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at M3 receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 14073.8 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cortex tissue incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61