lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1(C(F)(F)F)CCc2c1[nH]c1cc(Cl)c(Cl)cc21
InChIKey: KATFAQVKRVSADT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 310.1, ALogP 4.17, HBA 1, HBD 2, PSA 36.02, QED 0.75
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1c(F)cc(Cl)cc21
InChIKey: AQPPCKBTCIQHBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 307.67, ALogP 4.05, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): OC1(C(F)(F)F)CCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIKey: HVDRWCKUQMRDGT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 310.1, ALogP 4.17, HBA 1, HBD 2, PSA 36.02, QED 0.75
Compound (SMILES): N#Cc1cc(C(F)(F)F)c2[nH]c3c(c2c1)CCCC3(O)C(F)(F)F
InChIKey: UDUFALSRKCWTRJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.25, ALogP 4.14, HBA 2, HBD 2, PSA 59.81, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NNC(=O)c2ccc(C)cc2)c1
InChIKey: OXWGVRWJUCXIBV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 407.47, ALogP 2.24, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): O=C(NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1O
InChIKey: ZOCYZPMPWSJZNE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.42, ALogP 0.63, HBA 6, HBD 3, PSA 125.04, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Br)c1)c1cc(Cl)ccc1O
InChIKey: ATFNCVWMHFTCOK-UFWORHAWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 402.08, ALogP 4.62, HBA 3, HBD 2, PSA 61.69, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1cc(Cl)ccc1O
InChIKey: ACKVOYWJCCXEPI-YBFXNURJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.87, ALogP 2.45, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1cnc(Cl)c(Br)c1)c1cc(Cl)ccc1O
InChIKey: MRKSYAHICZALKL-FBCYGCLPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 403.06, ALogP 4.01, HBA 4, HBD 2, PSA 74.58, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)c1cncc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: JVPNETWPGRZAIA-QGMBQPNBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.17, ALogP 3.25, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): CC/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: OPNNGPMDAVGREY-RELWKKBWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.93, ALogP 2.61, HBA 6, HBD 2, PSA 108.3, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccnc1
InChIKey: OBUTWRFMOZAIAR-XSFVSMFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.45, ALogP 1.26, HBA 6, HBD 1, PSA 100.96, QED 0.61
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: DGRCPUUJHIIGBX-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.84, ALogP 3.04, HBA 5, HBD 2, PSA 74.16, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1cncc(S(C)(=O)=O)c1)c1cc(Cl)ccc1O
InChIKey: ZTKSYHNSNQKLOS-GIJQJNRQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.81, ALogP 2, HBA 6, HBD 2, PSA 108.72, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(C)(=O)=O)c1)c1cc(Cl)ccc1O
InChIKey: YBILTGARRKFNNU-VCHYOVAHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibitor Screening Assay: The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.83, ALogP 2.6, HBA 5, HBD 2, PSA 95.83, QED 0.64
Compound (SMILES): N[C@@H]1CC1c1ccccc1
InChIKey: AELCINSCMGFISI-YGPZHTELSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: MAO-GloTM Assay: Inhibition of monoamine oxidase activity was carried used using the MAO-Glo.TM. Assay Kit according to the manufacturer's suggested protocol. Briefly, 6.25 .mu.L of test compound was added to each well of a 384-well plate. Enzyme (either MAO A or B) was added (12.5 .mu.L in 2.times. buffer containing 1 .mu.g protein) and allowed to incubate for 5 minutes. Finally, 6.25 .mu.L of 4.times.MAO substrate was added to each well. Following a one hour incubation, 25 .mu.L of Luciferin detection reagent was added to each well, and incubated for 20 minutes. Luminescence was then measured on an Envision microplate reader.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIKey: JTNKBTUBIVFIPA-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 516.5, ALogP 5.54, HBA 5, HBD 1, PSA 96.8, QED 0.35
Compound (SMILES): Cc1c(N(Cc2ccc(OC(F)(F)F)c(F)c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIKey: UDYVSEKEJTWFNX-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 534.49, ALogP 5.67, HBA 5, HBD 1, PSA 96.8, QED 0.31
Compound (SMILES): Cn1ccc2c(Cl)cnc(N(Cc3ccc(OC(F)(F)F)cc3)S(=O)(=O)c3ccc(C(=O)[O-])cc3)c21.[Na+]
InChIKey: IZLAUGQYWLZEST-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.92, ALogP 5.22, HBA 6, HBD 1, PSA 101.73, QED 0.35
Compound (SMILES): Cc1c(N(Cc2ccc(-c3ccc(F)cc3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIKey: GJRSZFMVLKZYJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.59, ALogP 6.44, HBA 4, HBD 1, PSA 87.57, QED 0.26
Compound (SMILES): Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)nc(C2CC2)c2ccccc12.[Na+]
InChIKey: YIUHPQDQDWZJIV-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 556.56, ALogP 6.41, HBA 5, HBD 1, PSA 96.8, QED 0.27
Compound (SMILES): Cc1c(N(Cc2ccc(F)c(C(F)(F)F)n2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIKey: KRQCMAGRZCEWQO-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 519.48, ALogP 5.19, HBA 5, HBD 1, PSA 100.46, QED 0.35
Compound (SMILES): CCOC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F
InChIKey: BAYKRNPYZMXCFX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 572.61, ALogP 6.45, HBA 5, HBD 1, PSA 96.8, QED 0.25
Compound (SMILES): Cc1cc2ccccc2nc1N(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: KRIIBQONOJTIAK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.5, ALogP 5.54, HBA 5, HBD 1, PSA 96.8, QED 0.35
Compound (SMILES): Cc1cc2ccccc2nc1N(Cc1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: YAKQACNXAFHVPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.49, ALogP 5.79, HBA 4, HBD 1, PSA 87.57, QED 0.33
Compound (SMILES): Cc1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIKey: FUGRKQZUJREPIE-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.5, ALogP 4.64, HBA 4, HBD 1, PSA 87.57, QED 0.48
Compound (SMILES): Cc1c(N(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIKey: XOBJCXKPQUTTAF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 488.61, ALogP 5.93, HBA 4, HBD 1, PSA 87.57, QED 0.36
Compound (SMILES): Cc1c(N(Cc2ccc(CC3CC3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIKey: DFGKQEYVQUAPNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 486.59, ALogP 5.59, HBA 4, HBD 1, PSA 87.57, QED 0.35
Compound (SMILES): Cc1c(N(Cc2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIKey: YYEATUYGDZQZLZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.6, ALogP 6.3, HBA 4, HBD 1, PSA 87.57, QED 0.28
Compound (SMILES): Cc1c(N(Cc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIKey: VSIYBBORMOVAJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.6, ALogP 6.43, HBA 5, HBD 1, PSA 96.8, QED 0.25
Compound (SMILES): Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIKey: YEPYEWXBPRAUAE-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 518.49, ALogP 5.79, HBA 4, HBD 1, PSA 87.57, QED 0.33
Compound (SMILES): Cc1c(N(Cc2cccc3ccccc23)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIKey: DPXHBXJZTDFHOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.56, ALogP 5.79, HBA 4, HBD 1, PSA 87.57, QED 0.33
Compound (SMILES): Cc1c(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIKey: XLPMQQKRVFPCJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 482.56, ALogP 5.79, HBA 4, HBD 1, PSA 87.57, QED 0.33
Compound (SMILES): COc1nc(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)c(C)c2ccccc12.[Na+]
InChIKey: IUTIAEYDHHHCAR-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 546.52, ALogP 5.54, HBA 6, HBD 1, PSA 106.03, QED 0.31
Compound (SMILES): O=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2Cl)cc1.[Na+]
InChIKey: PWOBWLLNWWITHV-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 536.92, ALogP 5.88, HBA 5, HBD 1, PSA 96.8, QED 0.32
Compound (SMILES): Cc1c(N(Cc2ccc(C3CC3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIKey: ZJUIGVQSWFAANH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.57, ALogP 5.51, HBA 4, HBD 1, PSA 87.57, QED 0.38
Compound (SMILES): Cc1c(N(Cc2ccc(OCC3CC3)cc2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIKey: YYVPIMBOGLYGRS-UHFFFAOYSA-M
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition Assay: The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.59, ALogP 5.43, HBA 5, HBD 1, PSA 96.8, QED 0.33