lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: QIWPYOTWFPQUMF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.57, ALogP 4.22, HBA 6, HBD 0, PSA 92.7, QED 0.38
Compound (SMILES): O=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIKey: WZMHJEKKAPVEGN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 601.58, ALogP 5.73, HBA 6, HBD 0, PSA 89.04, QED 0.25
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1
InChIKey: GFOBYAVPZKMCFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 542.59, ALogP 4.7, HBA 6, HBD 0, PSA 103.6, QED 0.35
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1
InChIKey: LGWKRBUWPHZJQE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 561.59, ALogP 4.52, HBA 6, HBD 1, PSA 117.11, QED 0.35
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1
InChIKey: RDMGCDQNQYFEQH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 561.59, ALogP 4.52, HBA 6, HBD 1, PSA 117.11, QED 0.35
Compound (SMILES): N#Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)ccc1F
InChIKey: XZGSKMXYHJOLTQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 560.58, ALogP 4.84, HBA 6, HBD 0, PSA 103.6, QED 0.33
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)N3CCN(C(=O)c4cccc(-c5ccc(Oc6ccc(F)cc6)cc5)n4)CC3)ccc21
InChIKey: JVGWOOSTHQTXNO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 588.66, ALogP 4.66, HBA 7, HBD 0, PSA 92.28, QED 0.32
Compound (SMILES): CS(=O)(=O)NCCNC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: KJCYQZPGGBNOMR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.47, ALogP 2.96, HBA 5, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): O=C(NCCNS(=O)(=O)c1cccnc1)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: ASSBJBDALLTKNV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 492.53, ALogP 3.78, HBA 6, HBD 2, PSA 110.28, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)NCCNC(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1
InChIKey: SVAZTKQPABOGFE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 569.64, ALogP 3.79, HBA 7, HBD 2, PSA 131.53, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NCCNC(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1
InChIKey: LHLHIFKUQDJMRW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 516.55, ALogP 4.26, HBA 6, HBD 2, PSA 121.18, QED 0.32
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: KOCOWTQKQITVTQ-HHHXNRCGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.53, ALogP 4.99, HBA 4, HBD 3, PSA 110.1, QED 0.28
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: JSJOTTORWMGMAS-ZDUSSCGKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.39, ALogP 3.28, HBA 4, HBD 2, PSA 94.31, QED 0.69
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: ORQCDCJBNCWCHZ-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.42, ALogP 2.14, HBA 5, HBD 3, PSA 137.4, QED 0.51
Compound (SMILES): NC(=O)[C@@H](CO)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: DSEREGVTTKXCDA-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 395.39, ALogP 2.26, HBA 5, HBD 3, PSA 114.54, QED 0.57
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: BTXUZVJUSCWLRJ-VWLOTQADSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.49, ALogP 4.51, HBA 4, HBD 2, PSA 94.31, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: DPVUBJDSIOOWGO-NRFANRHFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 405.43, ALogP 3.77, HBA 4, HBD 1, PSA 85.52, QED 0.7
Compound (SMILES): CC(O)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: RKCCAOCGJCIIMY-JDOQCHFPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 409.42, ALogP 2.64, HBA 5, HBD 3, PSA 114.54, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: RATSJQACMMGHFQ-QFIPXVFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 421.47, ALogP 4.31, HBA 4, HBD 2, PSA 94.31, QED 0.57
Compound (SMILES): NC(=O)[C@H](Cc1cccnc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: JQVIXIUTJYSAKD-DEOSSOPVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.48, ALogP 3.9, HBA 5, HBD 2, PSA 107.2, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: KEFDHFKROSPIPH-NRFANRHFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 407.45, ALogP 3.92, HBA 4, HBD 2, PSA 94.31, QED 0.62
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: DSEREGVTTKXCDA-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.39, ALogP 2.26, HBA 5, HBD 3, PSA 114.54, QED 0.57
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: AUFYEEJEQHHJNN-VWLOTQADSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.49, ALogP 4.21, HBA 5, HBD 3, PSA 114.54, QED 0.36
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: ZVVMKWYPGTUHBY-QFIPXVFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.45, ALogP 3.23, HBA 5, HBD 3, PSA 122.99, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: ZXIMJMSEMJGNTD-NRFANRHFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.49, ALogP 3.39, HBA 5, HBD 3, PSA 120.33, QED 0.42
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Oc4ccc(F)cc4)n3)CC2)c1
InChIKey: VFCGCZGPOPRKDB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 466.49, ALogP 3.03, HBA 6, HBD 0, PSA 103.6, QED 0.57
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(F)cc4)n3)CC2)c1
InChIKey: XWQBSSXPKGIISU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.5, ALogP 2.91, HBA 5, HBD 0, PSA 94.37, QED 0.61
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cc([C@H](O)CO)cc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1
InChIKey: RNXHYOVZPAVGLZ-SSEXGKCCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 602.64, ALogP 3.72, HBA 8, HBD 2, PSA 144.06, QED 0.31
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O
InChIKey: VQSOGOHFWKDUMT-LBPRGKRZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 430.39, ALogP 3.56, HBA 5, HBD 2, PSA 107.2, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc([C@@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: WCGDNELPPXFVAW-UPVQGACJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 481.52, ALogP 3.34, HBA 6, HBD 4, PSA 134.77, QED 0.35
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: XATIMPLAZHASKG-PZJWPPBQSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.47, ALogP 1.16, HBA 7, HBD 5, PSA 177.86, QED 0.29
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1cc([C@@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: XATIMPLAZHASKG-FPOVZHCZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.47, ALogP 1.16, HBA 7, HBD 5, PSA 177.86, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIKey: WCGDNELPPXFVAW-LADGPHEKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: FLIPR or FLIPRTETRA Sodium Dye with KCl Assay: Cells were prepared by plating the recombinant HEK293 cells or other host cells expressing either recombinant or non-recombinant, native, Nav1.7 alpha subunit, alone or in combination with various beta and gamma subunits at a density of 40,000 cells/well into a 96-well black, clear-bottom, PDL-coated plate. The assay can be adapted to 384-well or 1,536-well format, if desired, using proportionately less cells and media. The plate was then incubated in growth media, with or without selective antibiotic, overnight at 37 C. at 5% CO2, 95% humidity, in preparation for the assay. For counter-screens of other voltage-gated sodium channels, the procedure was very similar, though optimal densities of cells, media and subsequent assay components can be fine-tuned for the particular cell line or isoform.The next day, at the start of the assay, the media was flicked from the cells and the wells were washed once with 50 ul/well assay buffer.
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.52, ALogP 3.34, HBA 6, HBD 4, PSA 134.77, QED 0.35
Compound (SMILES): CCCCCCn1nc(C(C)(C)C)cc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BXCIEPTXZCCLIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 480.65, ALogP 4.69, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): CCCCCCn1nc(C(C)(C)C)cc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BXCIEPTXZCCLIC-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the rat-species vanilloid receptor 1 (VR1/TRPV1) can be determined using the following assay. In this assay, the influx of Ca2+ through the receptor channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Complete medium: 50 ml HAMS F12 nutrient mixture (Gibco Invitrogen GmbH, Karlsruhe, Germany) with10% by volume of FCS (foetal calf serum, Gibco Invitrogen GmbH, Karlsruhe, Germany, heat-inactivated);2 mM L-glutamine (Sigma, Munich, Germany);1% by weight of AA solution (antibiotic/antimyotic solution, PAA, Pasching, Austria) and 25 ng/ml NGF medium (2.5 S, Gibco Invitrogen GmbH, Karlsruhe, Germany).
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 480.65, ALogP 4.69, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): CC(C(=O)NCc1cc(C(C)(C)C)nn1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YKDSOAUEVPFAMM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the rat-species vanilloid receptor 1 (VR1/TRPV1) can be determined using the following assay. In this assay, the influx of Ca2+ through the receptor channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Complete medium: 50 ml HAMS F12 nutrient mixture (Gibco Invitrogen GmbH, Karlsruhe, Germany) with10% by volume of FCS (foetal calf serum, Gibco Invitrogen GmbH, Karlsruhe, Germany, heat-inactivated);2 mM L-glutamine (Sigma, Munich, Germany);1% by weight of AA solution (antibiotic/antimyotic solution, PAA, Pasching, Austria) and 25 ng/ml NGF medium (2.5 S, Gibco Invitrogen GmbH, Karlsruhe, Germany).
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 478.63, ALogP 4.62, HBA 5, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: HTECDRIENZANGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the rat-species vanilloid receptor 1 (VR1/TRPV1) can be determined using the following assay. In this assay, the influx of Ca2+ through the receptor channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Complete medium: 50 ml HAMS F12 nutrient mixture (Gibco Invitrogen GmbH, Karlsruhe, Germany) with10% by volume of FCS (foetal calf serum, Gibco Invitrogen GmbH, Karlsruhe, Germany, heat-inactivated);2 mM L-glutamine (Sigma, Munich, Germany);1% by weight of AA solution (antibiotic/antimyotic solution, PAA, Pasching, Austria) and 25 ng/ml NGF medium (2.5 S, Gibco Invitrogen GmbH, Karlsruhe, Germany).
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 486.61, ALogP 4.41, HBA 5, HBD 2, PSA 93.09, QED 0.52