lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: YJGWSNTZVJPUGR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.41, ALogP 4.72, HBA 6, HBD 1, PSA 94.32, QED 0.47
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nc(C)cs3)ccc12
InChIKey: MUWACSXZKVKLDG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 479.51, ALogP 5.49, HBA 6, HBD 1, PSA 81.18, QED 0.41
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nnc(Cl)s3)ccc12
InChIKey: NKAHGVTVNHDDOI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 500.91, ALogP 5.23, HBA 7, HBD 1, PSA 94.07, QED 0.4
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc12
InChIKey: MNRXUIAZDNRWMA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.43, ALogP 4.66, HBA 6, HBD 1, PSA 94.07, QED 0.42
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccc(F)cn3)ccc12
InChIKey: JJDMPIUFRKPKLP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 477.44, ALogP 5.26, HBA 5, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)ccc12
InChIKey: MFVQSGLEXFRRNK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.48, ALogP 6.21, HBA 6, HBD 1, PSA 81.18, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc2c(-c3cnn(-c4cccc(Cl)c4)c3)nccc2c1
InChIKey: QUFCKSWSPJOYGH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.92, ALogP 4.33, HBA 7, HBD 1, PSA 102.66, QED 0.42
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3cocn3)ccc12
InChIKey: UKYHKLUABKQHJR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 449.41, ALogP 4.72, HBA 6, HBD 1, PSA 94.32, QED 0.47
Compound (SMILES): COc1cc(-c2ccccc2C)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: JCTUIJTXDRGWNK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.57, ALogP 5.48, HBA 6, HBD 1, PSA 94.07, QED 0.34
Compound (SMILES): COc1cc(-c2cccc(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: LAFPDIKSPLDIHK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.57, ALogP 5.48, HBA 6, HBD 1, PSA 94.07, QED 0.34
Compound (SMILES): COc1cc(-c2ccc(C)cc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: LYDSTMUBDYWHQP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.57, ALogP 5.48, HBA 6, HBD 1, PSA 94.07, QED 0.34
Compound (SMILES): COc1cc(-c2cccc(F)c2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: FOZNIJHLUARYKI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 504.52, ALogP 5.45, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1cc(-c2ccc(F)cc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: JBBLGLCAVJZSDM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.52, ALogP 5.45, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1cc(-c2cc(F)ccc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: OUCUPBQBDDESQW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.52, ALogP 5.45, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1cc(-c2c(F)cccc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: KIFAYLIPHQRPFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.52, ALogP 5.45, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1cc(-c2ccc(F)c(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: DBDWEPROWRWNLV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.52, ALogP 5.45, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: RAWFYRWWQUILIR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 504.52, ALogP 5.45, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1cc(-c2cccnc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: IURMZNBVCFMBDM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 469.53, ALogP 4.56, HBA 7, HBD 1, PSA 106.96, QED 0.39
Compound (SMILES): COc1cc(C(F)F)c(OC)cc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: ZYLRVYMEXRNTRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 477.51, ALogP 5.11, HBA 7, HBD 1, PSA 90.41, QED 0.4
Compound (SMILES): COc1cc(C(F)F)c(OC)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: YOYGYQMHQKVKSB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 472.47, ALogP 4.45, HBA 7, HBD 1, PSA 103.3, QED 0.42
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: IUMZYROXOCYERU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 493.55, ALogP 5.04, HBA 7, HBD 1, PSA 117.86, QED 0.35
Compound (SMILES): COc1cc(-c2nccs2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: RPFMYGBRBXJACE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 475.56, ALogP 4.62, HBA 8, HBD 1, PSA 106.96, QED 0.38
Compound (SMILES): COc1cc(C(F)F)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: HKCOFBNSRBFGBJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.89, ALogP 5.09, HBA 6, HBD 1, PSA 94.07, QED 0.42
Compound (SMILES): COc1cc(C(F)F)c(C2CC2)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: BEETUKNXEFWWHR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 482.51, ALogP 5.32, HBA 6, HBD 1, PSA 94.07, QED 0.38
Compound (SMILES): COc1cc(Cl)ccc1-c1ccc(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c(OC)c1
InChIKey: HJDUNWNQLHYTQR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 533.01, ALogP 5.83, HBA 7, HBD 1, PSA 103.3, QED 0.28
Compound (SMILES): COc1cc(-c2ccc(C)o2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: JXEBOZRDHIMNEI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 472.53, ALogP 5.07, HBA 7, HBD 1, PSA 107.21, QED 0.37
Compound (SMILES): COc1cc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: DLRPAOZFOHLTEW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 502.53, ALogP 5.43, HBA 7, HBD 1, PSA 103.3, QED 0.32
Compound (SMILES): COc1cc(Oc2cccc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: ZRPIOLZRWCXYLY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 502.53, ALogP 5.43, HBA 7, HBD 1, PSA 103.3, QED 0.32
Compound (SMILES): COc1cc(Oc2ccccc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: USUCFLXKMXQTEP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 502.53, ALogP 5.43, HBA 7, HBD 1, PSA 103.3, QED 0.32
Compound (SMILES): COc1ccccc1-c1ccc(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c(OC)c1
InChIKey: RIDIPPZJRHTVBE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.56, ALogP 5.18, HBA 7, HBD 1, PSA 103.3, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc(-c3nccc4cc(S(=O)(=O)Nc5ccncn5)ccc34)c(OC)c2)c1
InChIKey: MULYVGMMJVMQFZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498.56, ALogP 5.18, HBA 7, HBD 1, PSA 103.3, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(-c3nccc4cc(S(=O)(=O)Nc5ccncn5)ccc34)c(OC)c2)cc1
InChIKey: NZEXZVQCBRICOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 498.56, ALogP 5.18, HBA 7, HBD 1, PSA 103.3, QED 0.33
Compound (SMILES): COc1cc(-c2ccc(C)c(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: WQSOJMSBQYNDEY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.59, ALogP 5.79, HBA 6, HBD 1, PSA 94.07, QED 0.32
Compound (SMILES): COc1cc(-c2cc(C)cc(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: LQVTVSKPJJOJJB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.59, ALogP 5.79, HBA 6, HBD 1, PSA 94.07, QED 0.32
Compound (SMILES): COc1cc(-c2ccc(C)c(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: REKZETGHOLPIDB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 500.56, ALogP 5.62, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1cc(-c2cc(C)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: NCSHKODKRSAKCS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.56, ALogP 5.62, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1cc(-c2cccnc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: KIKGMRFEJHMFFB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 487.52, ALogP 4.7, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): COc1cc(-c2ccnc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: QPTKVQZQIVEKDF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 487.52, ALogP 4.7, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): COc1cc(-c2cncc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: JUJIPVDFYRSSGU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 487.52, ALogP 4.7, HBA 7, HBD 1, PSA 106.96, QED 0.37
Compound (SMILES): COc1cc(-c2cccnc2C)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: NMENZAHCONCYDB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 483.55, ALogP 4.87, HBA 7, HBD 1, PSA 106.96, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(C)nc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: QIWNWBAOKMNSFK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 483.55, ALogP 4.87, HBA 7, HBD 1, PSA 106.96, QED 0.37
Compound (SMILES): COc1cc(-c2cncc(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: AHCIWNBWPBURBQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 483.55, ALogP 4.87, HBA 7, HBD 1, PSA 106.96, QED 0.37
Compound (SMILES): COc1cc(-c2c(C)ccnc2F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: JPEFUJZEPPNODM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 501.54, ALogP 5.01, HBA 7, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): COc1cc(-c2cnc(F)c(C)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: PEBSMSQGRQRUQX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.54, ALogP 5.01, HBA 7, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): COc1cc(-c2cccnc2OC)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: BIRFRVJXONTIBI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 499.55, ALogP 4.57, HBA 8, HBD 1, PSA 116.19, QED 0.35