lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21
InChIKey: GQWJTCJISZNVKV-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 361.85, ALogP 4.13, HBA 4, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): CC1(C)NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21
InChIKey: IPSJXLMWYJSYIV-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.88, ALogP 4.3, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)C(CO)NCC3
InChIKey: IYHSNIDFZNUDRK-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.85, ALogP 3.1, HBA 5, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CNC(CO)C3
InChIKey: YKTAGICKDMROTR-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 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.85, ALogP 2.93, HBA 5, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)C(CF)NCC3
InChIKey: PHFZQICXCIRDRJ-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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.84, ALogP 4.08, HBA 4, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CN(C)C(=O)C1NCCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c21
InChIKey: HEXOMDSSQWRBOQ-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.9, ALogP 3.19, HBA 5, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): CC1CNCc2c1oc1c(Cl)cc(S(=O)(=O)c3ccccc3)cc21
InChIKey: PQXKCQGOEWTAEH-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.85, ALogP 4.13, HBA 4, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CCNCC3
InChIKey: CVICWYLKBRFYNT-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 361.85, ALogP 3.61, HBA 4, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): Clc1cc(Sc2ccccc2)cc2c3c(oc12)CCNC3
InChIKey: TUIJQBGXMOKOJT-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 315.83, ALogP 4.88, HBA 3, HBD 1, PSA 25.17, QED 0.73
Compound (SMILES): COc1cc(Oc2ccccc2)cc2c3c(oc12)CCNC3
InChIKey: CECYNUNZUDDMMN-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 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.34, ALogP 3.88, HBA 4, HBD 1, PSA 43.63, QED 0.8
Compound (SMILES): [O-][S+](c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: QVAJKLQSNTZUMP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 331.82, ALogP 3.9, HBA 3, HBD 1, PSA 48.23, QED 0.72
Compound (SMILES): OC(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: HWFOKJNKGNXVHU-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 313.78, ALogP 3.81, HBA 3, HBD 2, PSA 45.4, QED 0.76
Compound (SMILES): CC(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: XZWMHXRPBLZTMG-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 311.81, ALogP 4.88, HBA 2, HBD 1, PSA 25.17, QED 0.73
Compound (SMILES): COc1cc(Cc2ccccc2)cc2c3c(oc12)CCNC3
InChIKey: MTHIVMPKSKRWSP-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 293.37, ALogP 3.68, HBA 3, HBD 1, PSA 34.4, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CC(O)CC3
InChIKey: QAOJLWOHECWERU-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 362.83, ALogP 3.77, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): O=S(=O)(c1cc(Cl)c2oc3c(c2c1)CNCC3)c1ccccc1Cl
InChIKey: RFQWWELYCULRCV-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 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 382.27, ALogP 4.22, HBA 4, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc2[nH]ccc2c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: GDWCIBQZAHBQLG-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 386.86, ALogP 4.05, HBA 4, HBD 2, PSA 75.1, QED 0.54
Compound (SMILES): O=S(=O)(c1cc(Cl)c2oc3c(c2c1)CNCC3)c1ccccc1OC(F)(F)F
InChIKey: MLKDNTJOCXVETP-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 431.82, ALogP 4.46, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(-n2cccn2)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: CNYWPIIVYTUKFI-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 413.89, ALogP 3.75, HBA 6, HBD 1, PSA 77.13, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(-n2cccn2)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: FXCNYJXDLLOOOC-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.89, ALogP 3.75, HBA 6, HBD 1, PSA 77.13, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc2c(c1)COCC2)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: KEQUQBGRNLEZEH-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 403.89, ALogP 3.64, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCOC2)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: LQQLWZHGVHLHGM-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 403.89, ALogP 3.64, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): CC(C)(O)c1cccc(S(=O)(=O)c2cc(Cl)c3oc4c(c3c2)CNCC4)c1
InChIKey: XVSXWKBJRPLUCV-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 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 405.9, ALogP 3.79, HBA 5, HBD 2, PSA 79.54, QED 0.69
Compound (SMILES): CC(C)(O)c1ccc(S(=O)(=O)c2cc(Cl)c3oc4c(c3c2)CNCC4)cc1
InChIKey: OPXDAHSASHZFEI-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.9, ALogP 3.79, HBA 5, HBD 2, PSA 79.54, QED 0.69
Compound (SMILES): COCc1ccc(S(=O)(=O)c2cc(Cl)c3oc4c(c3c2)CNCC4)cc1
InChIKey: VDRHKCXWSRETPZ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.88, ALogP 3.71, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(CO)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: GXMLAVJJYOARQA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 377.85, ALogP 3.06, HBA 5, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: YHMPABFPNIIFPT-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 415.82, ALogP 4.58, HBA 4, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: OSSDPUJRAZADOW-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 431.82, ALogP 4.46, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(OC(F)F)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: NCZUKRJLPFYBEV-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 413.83, ALogP 4.17, HBA 5, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CN(CCC(F)(F)F)CC3
InChIKey: URQGHENZJXSHPB-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 443.87, ALogP 5.23, HBA 4, HBD 0, PSA 50.52, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CN(c1cccnc1)CC3
InChIKey: KLBQUGRRSUNXEQ-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 424.91, ALogP 4.88, HBA 5, HBD 0, PSA 63.41, QED 0.47
Compound (SMILES): CN1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIKey: RQOZHOYTJMKHNZ-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 nM (pChEMBL 9)
Descriptors: MW 361.85, ALogP 3.91, HBA 4, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): CCN1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1
InChIKey: ASAYPXUWKXHIBA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 375.88, ALogP 4.3, HBA 4, HBD 0, PSA 50.52, QED 0.68
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1cc(F)c2oc3c(c2c1)CNCC3
InChIKey: RZMRFINSWCDZGH-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 399.37, ALogP 4.07, HBA 4, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): O=S(=O)(c1cncc(Cl)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: VPYUJRZTPPCUIF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.26, ALogP 3.61, HBA 5, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): O=S(=O)(c1cccnc1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: IYYGUAIFGCRINN-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.81, ALogP 2.96, HBA 5, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): O=S(=O)(c1cncc(C(F)(F)F)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3
InChIKey: QISFXKRNAUBRCC-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.81, ALogP 3.98, HBA 5, HBD 1, PSA 72.2, QED 0.68