lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1F
InChIKey: KYXVVLWRZVDBNP-MEYYYXTJSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.49, ALogP 2.2, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1F
InChIKey: KYXVVLWRZVDBNP-WWUFKLEJSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.49, ALogP 2.2, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1F
InChIKey: KYXVVLWRZVDBNP-RBKVJPRLSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.49, ALogP 2.2, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1F
InChIKey: ZLXWSLPWPAEXHV-HWYGMYFGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.49, ALogP 2.2, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1F
InChIKey: ZLXWSLPWPAEXHV-OSDSZRHNSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 492.49, ALogP 2.2, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1F
InChIKey: ZLXWSLPWPAEXHV-YREILILBSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.49, ALogP 2.2, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1F
InChIKey: ZLXWSLPWPAEXHV-XNKIQEMOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.49, ALogP 2.2, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1Cl
InChIKey: UTDSHFXFKFSYPV-VXCCZKMHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.95, ALogP 2.71, HBA 8, HBD 0, PSA 93.63, QED 0.5
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)c1Cl
InChIKey: UTDSHFXFKFSYPV-MEYYYXTJSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.95, ALogP 2.71, HBA 8, HBD 0, PSA 93.63, QED 0.5
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl
InChIKey: UTDSHFXFKFSYPV-RBKVJPRLSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 508.95, ALogP 2.71, HBA 8, HBD 0, PSA 93.63, QED 0.5
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1Cl
InChIKey: RDHHQAZHBLXKNI-HWYGMYFGSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.95, ALogP 2.71, HBA 8, HBD 0, PSA 93.63, QED 0.5
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1Cl
InChIKey: RDHHQAZHBLXKNI-XNKIQEMOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.95, ALogP 2.71, HBA 8, HBD 0, PSA 93.63, QED 0.5
Compound (SMILES): Cc1c([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)ccc2c1COC2=O
InChIKey: NOMFMWPSRVFTCH-KNZSCRIASA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.55, ALogP 1.35, HBA 10, HBD 0, PSA 115.57, QED 0.49
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1C
InChIKey: XWWASDINVKNEND-ZDUIXAHXSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1C
InChIKey: YSLZIEURPNRRMB-JJKBQAIRSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)cnc54)C[C@H]3CO2)c1C
InChIKey: HZNNIDAPNRQITQ-JERZPMBSSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)cnc54)C[C@@H]3CO2)c1C
InChIKey: HZNNIDAPNRQITQ-HCNFZCTASA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@@H]3CO2)c1C
InChIKey: YSLZIEURPNRRMB-MVPHGSNYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1C
InChIKey: YSLZIEURPNRRMB-RLPNNEDTSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.53, ALogP 2.37, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): O=C1OCCc2cc([C@@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21
InChIKey: XFSSFMLIQRVLQD-LVRVKJESSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 501.55, ALogP 1.08, HBA 10, HBD 0, PSA 115.57, QED 0.49
Compound (SMILES): C[C@@H]1Cc2cc([C@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc2C(=O)O1
InChIKey: YDRNUNMRRPLUMU-IFCXMMGESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 515.57, ALogP 1.47, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): C[C@@H]1Cc2cc([C@@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc2C(=O)O1
InChIKey: YDRNUNMRRPLUMU-CQJVNNRCSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 515.57, ALogP 1.47, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): Cc1c([C@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)ccc2c1COC2=O
InChIKey: BLOJVRSSQQOWAQ-MDGGQCKNSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.55, ALogP 1.35, HBA 10, HBD 0, PSA 115.57, QED 0.49
Compound (SMILES): Cc1c([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)ccc2c1COC2=O
InChIKey: BLOJVRSSQQOWAQ-BSZRCVNOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 501.55, ALogP 1.35, HBA 10, HBD 0, PSA 115.57, QED 0.49
Compound (SMILES): [C-]#[N+]c1ccc([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)cc1OC
InChIKey: NKAWYAMXYIZJDM-MDGGQCKNSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 486.54, ALogP 1.93, HBA 9, HBD 0, PSA 102.86, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c1OC
InChIKey: PPWPHWDYVRNZPM-RFXBXZJJSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 504.53, ALogP 2.07, HBA 9, HBD 0, PSA 102.86, QED 0.5
Compound (SMILES): O=C1OCc2cc([C@H]3CN4CCN(C(=O)C5CCc6nc(-n7cnnn7)ccc65)C[C@H]4CO3)ccc21
InChIKey: KWCOFABCDVCDID-PQBSNVOHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.52, ALogP 1.04, HBA 10, HBD 0, PSA 115.57, QED 0.5
Compound (SMILES): C[C@H]1Cc2cc(C3CN4CCN(C(=O)C5CCc6nc(-n7cnnn7)ccc65)CC4(C)CO3)ccc2C(=O)O1
InChIKey: LQHAOERFJLLMJO-TVLKYKQHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.6, ALogP 1.86, HBA 10, HBD 0, PSA 115.57, QED 0.47
Compound (SMILES): Cc1c(C2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)CC3CCO2)ccc2c1COC2=O
InChIKey: JSPLQWFEUZGCGU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.57, ALogP 1.74, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): [C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)cc1OC
InChIKey: NKAWYAMXYIZJDM-CVSMJRNRSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 486.54, ALogP 1.93, HBA 9, HBD 0, PSA 102.86, QED 0.52
Compound (SMILES): [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)c1Cl
InChIKey: UTDSHFXFKFSYPV-WWUFKLEJSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37 C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 mL of Versene (Invitrogen 15040-066) for approximately 6 min at 37 C. and suspended in 10 mL of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 mL of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.95, ALogP 2.71, HBA 8, HBD 0, PSA 93.63, QED 0.5
Compound (SMILES): Cc1c([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)ccc2c1COC2=O
InChIKey: NOMFMWPSRVFTCH-BBXWKJALSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.55, ALogP 1.35, HBA 10, HBD 0, PSA 115.57, QED 0.49
Compound (SMILES): Cc1c([C@@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@@H]3CO2)ccc2c1COC2=O
InChIKey: NOMFMWPSRVFTCH-IEOYFEGYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 501.55, ALogP 1.35, HBA 10, HBD 0, PSA 115.57, QED 0.49
Compound (SMILES): [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c(F)cc1F
InChIKey: ZJPVWBVSAYVRHR-HNOVQZRZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.49, ALogP 2.2, HBA 8, HBD 0, PSA 93.63, QED 0.52
Compound (SMILES): CCc1c([C@H]2CN3CCN(C(=O)C4CCc5nc(-n6cnnn6)ccc54)C[C@H]3CO2)ccc2c1COC2=O
InChIKey: DGAJHYIZUPTKJE-JZZRBVRFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.57, ALogP 1.6, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): [C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c(OC)c1F
InChIKey: MSCSJFYXZNAXNO-RFXBXZJJSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.53, ALogP 2.07, HBA 9, HBD 0, PSA 102.86, QED 0.5