lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: SVWPLMYJLBZCON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 415.82, ALogP 4.58, HBA 4, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: VAXLYNIOQZROMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 382.27, ALogP 4.22, HBA 4, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: ORTASCXACVOQDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 365.81, ALogP 3.7, HBA 4, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): [C-]#[N+]c1cccc(S(=O)(=O)c2cc(Cl)c3oc4c(c3c2)CNCC4)c1
InChIKey: FUFVLKMZXUVZMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.83, ALogP 4.12, HBA 4, HBD 1, PSA 63.67, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: VHPIEBZXABLQCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 382.27, ALogP 4.22, HBA 4, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): Cn1cc(S(=O)(=O)c2cc(Cl)c3oc4c(c3c2)CNCC4)c2ccccc21
InChIKey: WBEJKZXYXUNDKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 400.89, ALogP 4.06, HBA 5, HBD 1, PSA 64.24, QED 0.55
Compound (SMILES): O=S(=O)(c1cc(Cl)c2oc3c(c2c1)CNCC3)n1ccc2ccccc21
InChIKey: HXXWDMAZBVYDFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 386.86, ALogP 3.92, HBA 5, HBD 1, PSA 64.24, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(F)c2oc3c(c2c1)CNCC3
InChIKey: GYFSXKHTAQTHAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 331.37, ALogP 3.05, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccccc2)cc2c3c(oc12)CCNC3
InChIKey: VZVAASVJYKVURR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 327.4, ALogP 3.22, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(oc12)CCNC3
InChIKey: UXHBRWIXWMBFDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 343.4, ALogP 2.92, HBA 5, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2oc3c(c2c1)C1CCC(C3)N1
InChIKey: KSEGEWPXMRGFJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.41, ALogP 4.63, HBA 4, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1ccc2oc3c(c2c1)C1CCC(C3)N1
InChIKey: BZFDFTRAANAQFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 373.86, ALogP 4.27, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2oc3c(c2c1)C1CCC(C3)N1
InChIKey: APMPJARELPLLHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 357.41, ALogP 3.75, HBA 4, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc3oc4c(c3c2)C2CCC(C4)N2)c2ccccc12
InChIKey: MTLKENWREKDKPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.24, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc2oc3c(c2c1)C1CCC(C3)N1)n1ccc2ccc(F)cc21
InChIKey: CILJDNBYKSFSDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.44, ALogP 4.11, HBA 5, HBD 1, PSA 64.24, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CCNC3
InChIKey: CCXOXEKDZZQMGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 313.38, ALogP 2.91, HBA 4, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): CN1CCc2oc3cc(S(=O)(=O)c4ccccc4)ccc3c2C1
InChIKey: VVNGENCJXOHYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.41, ALogP 3.25, HBA 4, HBD 0, PSA 50.52, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1ccc2c3c(oc2c1)CCNC3
InChIKey: QZXBRQOXNQOAEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 347.82, ALogP 3.56, HBA 4, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2c3c(oc2c1)CCNC3
InChIKey: XGJRBWHCLMRERJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.38, ALogP 3.93, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc2c3c(oc2c1)CC1CCC3N1
InChIKey: YINBNAOCYMERQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 407.41, ALogP 4.63, HBA 4, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1ccc2c3c(oc2c1)CC1CCC3N1
InChIKey: XCPJZNCXKVYSEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 373.86, ALogP 4.27, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)CC1CCC3N1
InChIKey: UVEOORPSCDMKQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.41, ALogP 3.75, HBA 4, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc2c3c(oc2c1)CC1CCC3N1)n1ccc2ccccc21
InChIKey: CIGGSWQYWKYRTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.45, ALogP 3.97, HBA 5, HBD 1, PSA 64.24, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c3c(oc2c1)CCCNC3
InChIKey: AACBLUDFPRDGJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 327.41, ALogP 3.3, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2oc3c(c2c1)CNCCC3
InChIKey: JZXRAIIBWGUUKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.41, ALogP 3.3, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1cc(S(=O)(=O)c2ccc3[nH]ccc3c2)cc2c3c(oc12)CCNC3
InChIKey: GBXIKKLWGZSPSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 382.44, ALogP 3.4, HBA 5, HBD 2, PSA 84.33, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc(C2CCOC2)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: RAEYAGONQNJXKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.91, ALogP 4.07, HBA 5, HBD 1, PSA 68.54, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(CO)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: KZGJBBOKWJVJFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.85, ALogP 3.06, HBA 5, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2cccc(F)c2)cc2c3c(oc12)CCNC3
InChIKey: QBSWPHOGOAMPHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 356.38, ALogP 2.92, HBA 5, HBD 1, PSA 83.1, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(CO)c2oc3c(c2c1)CNCC3
InChIKey: XRPCNTRSOOGNQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 343.4, ALogP 2.4, HBA 5, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cn2cccn2)c2oc3c(c2c1)CNCC3
InChIKey: NWSWKKWZYMYYPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 393.47, ALogP 3.16, HBA 6, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(-n2cccn2)c2oc3c(c2c1)CNCC3
InChIKey: GILOXZLHUOJTJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 379.44, ALogP 3.1, HBA 6, HBD 1, PSA 77.13, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(-c2cn[nH]c2)c2oc3c(c2c1)CNCC3
InChIKey: AYPNFVDXMJISBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.44, ALogP 3.3, HBA 5, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): CNC(=O)c1cc(S(=O)(=O)c2ccccc2)cc2c3c(oc12)CCNC3
InChIKey: WNDHNDSMWMDKFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.43, ALogP 2.27, HBA 5, HBD 2, PSA 88.41, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(CCO)c2oc3c(c2c1)CNCC3
InChIKey: VJJJEXHHCADDBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 357.43, ALogP 2.45, HBA 5, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): CC(O)Cc1cc(S(=O)(=O)c2ccccc2)cc2c3c(oc12)CCNC3
InChIKey: JPUORMGBAFLKFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.46, ALogP 2.83, HBA 5, HBD 2, PSA 79.54, QED 0.74
Compound (SMILES): CC1Cc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2CN1
InChIKey: ATNUFLGRYKJBDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.85, ALogP 3.95, HBA 4, HBD 1, PSA 59.31, QED 0.75