lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1
InChIKey: QYIQFHGBGFGHKS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.6, ALogP 5.42, HBA 4, HBD 1, PSA 82.01, QED 0.5
Compound (SMILES): CCc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1
InChIKey: XXSCMLURLCJTLN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.6, ALogP 6.11, HBA 3, HBD 1, PSA 72.78, QED 0.51
Compound (SMILES): COCc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1
InChIKey: RDODUIHYKKDXGK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.6, ALogP 5.69, HBA 4, HBD 1, PSA 82.01, QED 0.5
Compound (SMILES): COCc1cnc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1
InChIKey: BUXUROYUTBSKKA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.59, ALogP 5.77, HBA 4, HBD 1, PSA 82.01, QED 0.48
Compound (SMILES): COCc1[nH]c(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)nc1C
InChIKey: BIOBHKSIYKNVOJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.62, ALogP 6.08, HBA 4, HBD 1, PSA 82.01, QED 0.44
Compound (SMILES): Cc1cc(C2CCC2)c(-c2nc(C)c(C)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: VBNNBDOHYPSNBN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.6, ALogP 6.16, HBA 3, HBD 1, PSA 72.78, QED 0.52
Compound (SMILES): Cc1nc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1C
InChIKey: MWQBNAXOZKVBOT-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.61, ALogP 4.52, HBA 8, HBD 1, PSA 95.34, QED 0.4
Compound (SMILES): CN1CC(=O)N(CC(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)C1=O
InChIKey: UAIVNTVBSYSWAN-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 492.56, ALogP 3.51, HBA 7, HBD 1, PSA 101.07, QED 0.51
Compound (SMILES): O=C(CN1CCCC1=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: NBDCVIITWDMRNO-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.56, ALogP 4.24, HBA 6, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)sc1C(=O)NCc1ccno1
InChIKey: YBCAQXVDWRCUEQ-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.52, ALogP 5.23, HBA 7, HBD 1, PSA 86.48, QED 0.44
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)sc1C(=O)NCc1ccnc(Cl)c1
InChIKey: MMGLWZYFZWRXNF-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492, ALogP 6.29, HBA 6, HBD 1, PSA 73.34, QED 0.32
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)sc1C(=O)NCc1ccno1
InChIKey: YBCAQXVDWRCUEQ-FQEVSTJZSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.52, ALogP 5.23, HBA 7, HBD 1, PSA 86.48, QED 0.44
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)sc1C(=O)NCCc1ccncc1
InChIKey: QMMBRBZPXIRVOJ-QHCPKHFHSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.58, ALogP 5.68, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)sc1C(=O)NCCc1ccncc1
InChIKey: QMMBRBZPXIRVOJ-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.58, ALogP 5.68, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: AYNXFEZIRGXXCK-IBGZPJMESA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.49, ALogP 4.92, HBA 7, HBD 1, PSA 86.48, QED 0.46
Compound (SMILES): O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1
InChIKey: AYNXFEZIRGXXCK-LJQANCHMSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.49, ALogP 4.92, HBA 7, HBD 1, PSA 86.48, QED 0.46
Compound (SMILES): Cc1noc(C)c1CCNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(O)c2)O3)s1
InChIKey: GQEUKAGANFUMHK-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.57, ALogP 5.28, HBA 8, HBD 2, PSA 106.71, QED 0.36
Compound (SMILES): O=C(NCc1ccncc1)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(O)c2)O3)s1
InChIKey: JQBYXEGFVGDNSD-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.53, ALogP 5.03, HBA 7, HBD 2, PSA 93.57, QED 0.42
Compound (SMILES): O=C(CN1CC[C@@H](O)C1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: UPALJIAPQUNCHR-LCQOSCCDSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.58, ALogP 3.68, HBA 7, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): Cc1ccccc1C1CCc2cc(Oc3ncc(C(=O)NCCc4c(C)noc4C)s3)ccc2O1
InChIKey: FXFZOXSNBCHCEO-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.6, ALogP 5.89, HBA 7, HBD 1, PSA 86.48, QED 0.35
Compound (SMILES): O=C(NCc1ccncc1)c1sc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1Cl
InChIKey: FCVAIKWINBCPGH-UHFFFAOYSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.97, ALogP 5.98, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)sc1C(=O)NCc1ccnc(Cl)c1
InChIKey: MMGLWZYFZWRXNF-NRFANRHFSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492, ALogP 6.29, HBA 6, HBD 1, PSA 73.34, QED 0.32
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: OXBLDNUMLBFYCX-KXBFYZLASA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.53, ALogP 4.68, HBA 7, HBD 1, PSA 86.75, QED 0.52
Compound (SMILES): COC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: KBOXFXYPAYYZHI-KRWDZBQOSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.48, ALogP 3.9, HBA 7, HBD 1, PSA 86.75, QED 0.6
Compound (SMILES): COC(=O)C(C)(C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: WODZPCXPZFWZAP-SFHVURJKSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.53, ALogP 4.68, HBA 7, HBD 1, PSA 86.75, QED 0.55
Compound (SMILES): CCC(C)C(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)OC
InChIKey: UUOLQBCYTNITFF-UKAYHFCDSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.59, ALogP 5.32, HBA 7, HBD 1, PSA 86.75, QED 0.44
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: JXIXEWCVQYHXBA-KDOFPFPSSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.51, ALogP 4.29, HBA 7, HBD 1, PSA 86.75, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: SCVCFUQDMCXLCV-PMACEKPBSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.54, ALogP 4.78, HBA 7, HBD 0, PSA 77.96, QED 0.51
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(C)C
InChIKey: ZEVNSRZYKROBBT-REWPJTCUSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.59, ALogP 5.32, HBA 7, HBD 1, PSA 86.75, QED 0.44
Compound (SMILES): COC(=O)C1(NC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CCCC1
InChIKey: RRLJFKDGLUDBFP-FQEVSTJZSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.57, ALogP 5.22, HBA 7, HBD 1, PSA 86.75, QED 0.49
Compound (SMILES): CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: JBTNNVFUIXNXHB-VJBWXMMDSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 506.62, ALogP 5.85, HBA 7, HBD 1, PSA 86.75, QED 0.4
Compound (SMILES): CN(CC(=O)O)C(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: JQBIJAMULSJEOC-KRWDZBQOSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.48, ALogP 4.16, HBA 6, HBD 1, PSA 88.96, QED 0.64
Compound (SMILES): C[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIKey: SIFKFUBAGMELIQ-GUYCJALGSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.48, ALogP 4.2, HBA 6, HBD 2, PSA 97.75, QED 0.62
Compound (SMILES): O=C(O)CNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: UJYJTGRYNPHTFW-INIZCTEOSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.45, ALogP 3.82, HBA 6, HBD 2, PSA 97.75, QED 0.64
Compound (SMILES): CC(C)(NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIKey: HBIDJGPRXWZXIL-KRWDZBQOSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.51, ALogP 4.59, HBA 6, HBD 2, PSA 97.75, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIKey: SIFKFUBAGMELIQ-DYVFJYSZSA-N
Target: Sodium/calcium exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32418
Assay: Reverse Mode Assay: The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.48, ALogP 4.2, HBA 6, HBD 2, PSA 97.75, QED 0.62