lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2F)C1
InChIKey: OOEYOHKNFCDVAN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 458.46, ALogP 4.08, HBA 5, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2Cl)C1
InChIKey: LMYWSDWHAYBWMD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.92, ALogP 4.59, HBA 5, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(Cl)cc2)C1
InChIKey: ZLNYEWDUKJWZID-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 3.57, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(Cl)cc2F)C1
InChIKey: RXYLBOFIYXBJMZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.91, ALogP 3.71, HBA 5, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: MXXHOLJNGWPXGB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.37, ALogP 4.23, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2cccc3c2CCNC3)C1
InChIKey: ZQSQBTAGTXPVLF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 427.56, ALogP 2.57, HBA 6, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): C[N+]1([O-])CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)CC1
InChIKey: IMUYVWDPLGCJOK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 551.62, ALogP 4.67, HBA 6, HBD 1, PSA 98.25, QED 0.37
Compound (SMILES): CN1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)CC1
InChIKey: MAPAFEPDZXCYDA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 535.62, ALogP 4.66, HBA 6, HBD 1, PSA 78.43, QED 0.51
Compound (SMILES): Cn1cc(-c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)cn1
InChIKey: BGYNZTFWBOFPBC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.56, ALogP 4.34, HBA 7, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)C1
InChIKey: XYJZIJLBVINFCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 506.54, ALogP 4.33, HBA 6, HBD 2, PSA 103.87, QED 0.42
Compound (SMILES): Nc1cc(-c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)ccn1
InChIKey: UXDKRIMJVOAFTM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 532.57, ALogP 4.58, HBA 7, HBD 2, PSA 114.1, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCOCC2)C1
InChIKey: GYSVWDCKZQZVGQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 522.57, ALogP 4.74, HBA 6, HBD 1, PSA 84.42, QED 0.52
Compound (SMILES): COc1cncc(-c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)c1
InChIKey: BCQVFSKMBDJDOF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 547.58, ALogP 5.01, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): Cc1cncc(-c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)c1
InChIKey: GPYGSEBKBAYKTK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 531.59, ALogP 5.31, HBA 6, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2cccnc2)C1
InChIKey: YYUNKAYCHCSHMW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 517.56, ALogP 5, HBA 6, HBD 1, PSA 88.08, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-c2cncnc2)C1
InChIKey: CSWYUBWEAKUYRC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.55, ALogP 4.4, HBA 7, HBD 1, PSA 100.97, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2cccc3ccccc23)C1
InChIKey: CUMLPSALSFWUDE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.54, ALogP 4.07, HBA 5, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2cncc3ccccc23)C1
InChIKey: FCRCEFKHUVZZBD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 423.52, ALogP 3.47, HBA 6, HBD 1, PSA 88.08, QED 0.54
Compound (SMILES): COc1ccc(-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)c(OC)c1
InChIKey: UUQWTXGNMVMFDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.53, ALogP 2.94, HBA 7, HBD 1, PSA 93.65, QED 0.64
Compound (SMILES): COc1ccc(OC)c(-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)c1
InChIKey: RWYCUHJGKOFPKA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 2.94, HBA 7, HBD 1, PSA 93.65, QED 0.64
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: ILPSOBRQTOEPKG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 432.53, ALogP 2.94, HBA 7, HBD 1, PSA 93.65, QED 0.64
Compound (SMILES): COc1ccc(F)cc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: VMGOSJJAEZKXPV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 3.07, HBA 6, HBD 1, PSA 84.42, QED 0.69
Compound (SMILES): COc1cc(F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: OYFIFHNENWDIAQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.49, ALogP 3.07, HBA 6, HBD 1, PSA 84.42, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2N2CCOCC2)C1
InChIKey: YZNPWMPXSONUQZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.58, ALogP 3.78, HBA 7, HBD 1, PSA 87.66, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1
InChIKey: MYLRVYUECLKROG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.54, ALogP 4.12, HBA 7, HBD 1, PSA 93.01, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNC2)C1
InChIKey: RVMZDBMSBRLFAR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 507.56, ALogP 3.93, HBA 6, HBD 2, PSA 87.22, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2CCNCC2)C1
InChIKey: NZVPKFNBCUVMIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 540.61, ALogP 5.15, HBA 5, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1
InChIKey: NQZAAMMOPYGFGF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 520.6, ALogP 4.92, HBA 5, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ccncn2)C3)CC1
InChIKey: LPYVYKODQLEZSQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.68, ALogP 5.9, HBA 6, HBD 1, PSA 104.73, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2-n2ccnc2)C1
InChIKey: NPFHACFATXIJEM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 523.54, ALogP 4.87, HBA 6, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: RYAFSSVULPFKPR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 3.95, HBA 6, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): COc1cc(C2CC2)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: VBSMEKFDFDLZEP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.57, ALogP 3.81, HBA 6, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1nccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: BBPRKEXJCZTNGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 471.49, ALogP 3.34, HBA 7, HBD 1, PSA 97.31, QED 0.61
Compound (SMILES): COc1cc(C2CC2)ccc1-c1nccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: ZNNMREUPBBMXRK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 443.55, ALogP 3.2, HBA 7, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1cccc2c1C(C)CN(S(=O)(=O)Nc1ncns1)C2
InChIKey: BQDOZGKXAAMRRI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 484.52, ALogP 4.51, HBA 6, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncccn1)C2
InChIKey: LKAXTXRXNLOAHP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 514.53, ALogP 4.28, HBA 6, HBD 1, PSA 93.01, QED 0.43
Compound (SMILES): COc1ncccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: GEZQWAHRDCWJML-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 2.32, HBA 7, HBD 1, PSA 97.31, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2cccc3[nH]ncc23)C1
InChIKey: ZGGIJMCPNRQCOM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.5, ALogP 2.8, HBA 6, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccnc3cc(Cl)ccc23)C1
InChIKey: SEJHGXFEBVWOSF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.97, ALogP 4.12, HBA 6, HBD 1, PSA 88.08, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cnccn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1
InChIKey: ZWZMMLBRDDMXDG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.56, ALogP 4.25, HBA 5, HBD 2, PSA 87.22, QED 0.53
Compound (SMILES): CN1CC=C(c2cc(Cl)cc(F)c2-c2cccc3c2CCN(S(=O)(=O)Nc2ncc(F)s2)C3)CC1
InChIKey: VCEBSQCVPRYCRI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 537.06, ALogP 5.18, HBA 5, HBD 1, PSA 65.54, QED 0.49
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1cccc2c1CN(S(=O)(=O)Nc1ncns1)CC2
InChIKey: OBDBXEXADWBFBG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 14890 nM (pChEMBL 4.829999923706055)
Descriptors: MW 470.5, ALogP 3.95, HBA 6, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccncn1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2Br)C1
InChIKey: OSFBKXXIDNUQDG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.34, ALogP 4.64, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)CC1
InChIKey: ARXYLVKKDMSLPD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 3.28, HBA 7, HBD 1, PSA 104.73, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(cccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)C1
InChIKey: GRINVLHXNQJTKP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.67, ALogP 4.21, HBA 7, HBD 1, PSA 104.73, QED 0.54
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2c1CCN(S(=O)(=O)Nc1ncc(F)s1)C2
InChIKey: XEOCNZBBZFBCME-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.48, ALogP 3.48, HBA 7, HBD 1, PSA 97.31, QED 0.55
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2c1CCN(S(=O)(=O)Nc1ncns1)C2
InChIKey: QZKGDPLSYWLNAH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 472.47, ALogP 2.74, HBA 8, HBD 1, PSA 110.2, QED 0.61
Compound (SMILES): COc1cc(-c2ccc(F)c(F)c2)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1nncs1)C2
InChIKey: DRFLHOUHDJPQKF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.58, ALogP 4.87, HBA 6, HBD 1, PSA 84.42, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(F)c(F)c2)cc1-c1cccc2c1CCN(S(=O)(=O)Nc1nncs1)C2
InChIKey: IPTJZZOBKFQVCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 514.58, ALogP 4.87, HBA 6, HBD 1, PSA 84.42, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1nccs1)C2
InChIKey: NORLXSKHKCEGDU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.57, ALogP 4.94, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)CC1
InChIKey: SDNRGNTWXJZKMN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 621.71, ALogP 5.96, HBA 7, HBD 1, PSA 104.73, QED 0.38
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2c1CCN(S(=O)(=O)Nc1nccs1)C2
InChIKey: SSHUJNUARSWDGM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.49, ALogP 3.34, HBA 7, HBD 1, PSA 97.31, QED 0.61
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ncnc2c1CCN(S(=O)(=O)Nc1ccncn1)C2
InChIKey: WQIPZNBBQFAETP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). 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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.44, ALogP 2.68, HBA 7, HBD 1, PSA 110.2, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1
InChIKey: JDTSMWBMEDXGCW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Ion Works Quattro (IWQ) Assay: In Vitro Assays 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the Ion Works® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, CA). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 538.59, ALogP 5.06, HBA 5, HBD 2, PSA 74.33, QED 0.45