lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccno1
InChIKey: MCSWVLVRZYZFBU-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 = 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)CCC(c2cccc(F)c2)O3)s1
InChIKey: ISPWMVDBXFFYFS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 451.48, ALogP 5.06, HBA 7, HBD 1, PSA 86.48, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)c1
InChIKey: UDQHKGRLNPNKFC-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.59, ALogP 4.21, HBA 8, HBD 1, PSA 95.34, QED 0.42
Compound (SMILES): Cc1c(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3cccc(F)c3)O4)s2)cnn1C
InChIKey: HDMQSEMMPIULPV-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.55, ALogP 5.11, HBA 7, HBD 1, PSA 78.27, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1nc(C2CC2)cs1
InChIKey: LREIDXDESDQPKO-CISYCMJJSA-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 503.65, ALogP 6.83, HBA 7, HBD 1, PSA 73.34, QED 0.3
Compound (SMILES): CC(C)c1csc([C@H](C)NC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1
InChIKey: DZXZLYMDJYKIEP-LBOXEOMUSA-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 505.67, ALogP 7.07, HBA 7, HBD 1, PSA 73.34, QED 0.29
Compound (SMILES): C[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1nccs1
InChIKey: OOXHIRHRRBKJII-FUKCDUGKSA-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 463.58, ALogP 5.95, HBA 7, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): O=C(NCc1ccncc1)c1cnc(Oc2ccc3c(c2Cl)CCC(c2ccccc2)O3)s1
InChIKey: ACBLUGYDJYBXJA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.97, ALogP 5.98, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): Cc1nccc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3cccc(F)c3)O4)s2)n1
InChIKey: SVCZKWSFRBCNDE-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.53, ALogP 5.17, HBA 7, HBD 1, PSA 86.23, QED 0.41
Compound (SMILES): O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CCC(c2cccnc2)O3)s1
InChIKey: MWNLSPFRYZOYBO-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.48, ALogP 4.31, HBA 8, HBD 1, PSA 99.37, QED 0.48
Compound (SMILES): Cc1nc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)sc1C(=O)NCc1ccncc1
InChIKey: DHIAUMSMHOUWGL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 457.56, ALogP 5.64, HBA 6, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): O=C(NCc1ccncc1)c1cnc(Oc2ccc3c(c2)CCC(c2ccsc2)O3)s1
InChIKey: WIXLQFZCJOAHOR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 449.56, ALogP 5.39, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): Cc1c(CNC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)cnn1C
InChIKey: SZXRJWBLACXTIR-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.56, ALogP 4.97, HBA 7, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): Cc1c(CNC(=O)c2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)cnn1C
InChIKey: SZXRJWBLACXTIR-OAQYLSRUSA-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 460.56, ALogP 4.97, HBA 7, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1
InChIKey: GCEXBIVGIVOLQZ-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.56, ALogP 5.64, HBA 6, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): Cc1noc(C)c1C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: YAIQRFMUMBHBQQ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.54, ALogP 5.54, HBA 7, HBD 1, PSA 86.48, QED 0.41
Compound (SMILES): Cc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n(C)n1
InChIKey: NVBQRCMJKQILJA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.56, ALogP 4.97, HBA 7, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): Cc1nn(C)c(C)c1C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: ALDJGHZJLAEWOS-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 474.59, ALogP 5.28, HBA 7, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccnc(Cl)c1
InChIKey: AFZMSXLFNGOTPE-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 477.97, ALogP 5.98, HBA 6, HBD 1, PSA 73.34, QED 0.35
Compound (SMILES): Cc1ncoc1C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: DFRXJIUEGFUHLF-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 447.52, ALogP 5.23, HBA 7, HBD 1, PSA 86.48, QED 0.44
Compound (SMILES): CCn1nccc1C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: ZRCQGJUMOPNDKG-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 460.56, ALogP 5.15, HBA 7, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): Cc1c(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C
InChIKey: OKYGWQKSTUSVDY-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 460.56, ALogP 4.97, HBA 7, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): CCn1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1
InChIKey: WZXDFRDMUYNSPB-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 460.56, ALogP 5.15, HBA 7, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): Cc1nc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cs1
InChIKey: PUUURYPFQSMZIY-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 463.58, ALogP 5.7, HBA 7, HBD 1, PSA 73.34, QED 0.4
Compound (SMILES): Cc1ccn(CC(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1
InChIKey: FONOCWYCRXVZSH-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 460.56, ALogP 4.82, HBA 7, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): COc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)ccn1
InChIKey: UZLMCVVBXZXYOC-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 473.55, ALogP 5.34, HBA 7, HBD 1, PSA 82.57, QED 0.39
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: MLIRHMAPTKFPOQ-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 475.57, ALogP 5.47, HBA 7, HBD 1, PSA 86.48, QED 0.38
Compound (SMILES): Cc1nc(C)c(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)o1
InChIKey: VUVSXXMTAMCNGR-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 461.54, ALogP 5.54, HBA 7, HBD 1, PSA 86.48, QED 0.41
Compound (SMILES): O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccncc1
InChIKey: LCTPSWIGGBPJGH-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.53, ALogP 5.33, HBA 6, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccncc1Cl
InChIKey: BZUVKIRFNUUJSV-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.97, ALogP 5.98, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccncc1F
InChIKey: GYEICRRZJLUWSL-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.52, ALogP 5.47, HBA 6, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): Cc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)ccn1
InChIKey: YQBQNCJOZWWOLV-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 457.56, ALogP 5.64, HBA 6, HBD 1, PSA 73.34, QED 0.41
Compound (SMILES): O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ccnc(N2CCOCC2)c1
InChIKey: BZKGNMIRDONLAT-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.63, ALogP 5.16, HBA 8, HBD 1, PSA 85.81, QED 0.35
Compound (SMILES): Nc1cc(C(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)ccn1
InChIKey: GEMPCSRFZFFMFY-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 458.54, ALogP 4.91, HBA 7, HBD 2, PSA 99.36, QED 0.43
Compound (SMILES): Cn1nccc1C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: IWPMZJDSFIYDMV-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 446.53, ALogP 4.67, HBA 7, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)c1ncccn1
InChIKey: RMHGRLITGYCRHP-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 444.52, ALogP 4.72, HBA 7, HBD 1, PSA 86.23, QED 0.46