lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccnc2)O3)s1)C(=O)O
InChIKey: LAESNSGCGYEIST-IJHRGXPZSA-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 453.52, ALogP 4.24, HBA 7, HBD 2, PSA 110.64, QED 0.55
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccnc2)O3)s1)C(=O)O
InChIKey: CUGQWPSRXXAWDV-ROPPNANJSA-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 467.55, ALogP 4.63, HBA 7, HBD 2, PSA 110.64, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)ccn1
InChIKey: NWFOYYKKOKDTOM-QFIPXVFZSA-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): COC(=O)[C@@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccnc2)O3)s1
InChIKey: CSMUUHKAABTOJN-YJJYDOSJSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.49, ALogP 3.69, HBA 8, HBD 1, PSA 99.64, QED 0.58
Compound (SMILES): CCOC(=O)[C@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccnc2)O3)s1
InChIKey: CCBANKMBKOBFCH-KTQQKIMGSA-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 453.52, ALogP 4.08, HBA 8, HBD 1, PSA 99.64, QED 0.54
Compound (SMILES): O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CCC(c2ccc(Cl)nc2)O3)s1
InChIKey: UCPNOCPEHWRZQL-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.92, ALogP 4.97, HBA 8, HBD 1, PSA 99.37, QED 0.4
Compound (SMILES): O=C(NCc1ccnc(Cl)c1)c1cnc(Oc2ccc3c(c2)CCC(c2ccc(Cl)nc2)O3)s1
InChIKey: UGSODBVQSBZJGO-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 513.41, ALogP 6.03, HBA 7, HBD 1, PSA 86.23, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: ANTLEZNQXATWCC-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.54, ALogP 4.29, HBA 6, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): CCCNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: MZLAALXYKJSUIA-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 394.5, ALogP 5.14, HBA 5, HBD 1, PSA 60.45, QED 0.63
Compound (SMILES): CC1(C)CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CCN1
InChIKey: PCWPDIXYTQNFFG-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.58, ALogP 4.83, HBA 6, HBD 1, PSA 63.69, QED 0.62
Compound (SMILES): O=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CC[C@H]2CNC[C@H]21
InChIKey: PHQNKPQDIOBOFC-TYPHKJRUSA-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 447.56, ALogP 4.44, HBA 6, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): N[C@H]1CC1NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: DFGNCMNMKDFNQP-RGBJRUIASA-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 407.5, ALogP 3.83, HBA 6, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): CN[C@H]1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC[C@H]1C
InChIKey: DKIOBZKJCGVWDK-WTNAPCKOSA-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 463.6, ALogP 5.07, HBA 6, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): CN(C)CC1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CCO1
InChIKey: DIVUFHHHVMJPLZ-KEKNWZKVSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 479.6, ALogP 4.4, HBA 7, HBD 0, PSA 64.13, QED 0.52
Compound (SMILES): O=C(NCC1CCCCN1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: LNXKYQKFNWKJHK-QWAKEFERSA-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 449.58, ALogP 4.87, HBA 6, HBD 2, PSA 72.48, QED 0.56
Compound (SMILES): O=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CCCCC1
InChIKey: AHNRYRMCWPICBG-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.53, ALogP 5.63, HBA 5, HBD 0, PSA 51.66, QED 0.55
Compound (SMILES): NCCCNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: VPUIIVHFTCBYDO-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.51, ALogP 4.08, HBA 6, HBD 2, PSA 86.47, QED 0.57
Compound (SMILES): O=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CCC2(CCCNC2)C1
InChIKey: GGGSFOJNKZODEW-YMQLSTQVSA-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 475.61, ALogP 5.22, HBA 6, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): NCC1CCCN1C(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: FNTIYKAGUDDWSP-IJHRGXPZSA-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 435.55, ALogP 4.57, HBA 6, HBD 1, PSA 77.68, QED 0.64
Compound (SMILES): NC1CCN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C1
InChIKey: BERGLORGWPZLPW-NNBQYGFHSA-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 421.52, ALogP 4.17, HBA 6, HBD 1, PSA 77.68, QED 0.68
Compound (SMILES): COC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: KBOXFXYPAYYZHI-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 424.48, ALogP 3.9, HBA 7, HBD 1, PSA 86.75, QED 0.6
Compound (SMILES): O=C(NCCO)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: FMGUUTFYIQTBSK-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 396.47, ALogP 3.72, HBA 6, HBD 2, PSA 80.68, QED 0.66
Compound (SMILES): Cc1noc(C)c1CCC(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: RMQYVXVQPYVHMH-DEOSSOPVSA-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 5.86, HBA 7, HBD 1, PSA 86.48, QED 0.33
Compound (SMILES): Cc1nn(C)c(C)c1CCC(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: MZZBKZXASNLECM-VWLOTQADSA-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 502.64, ALogP 5.6, HBA 7, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): O=C(c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)N1CC[C@@H](O)C1
InChIKey: LXUSSEXNMUCOQU-DUSLRRAJSA-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 422.51, ALogP 4.21, HBA 6, HBD 1, PSA 71.89, QED 0.68
Compound (SMILES): Cc1ccccc1C1CCc2cc(Oc3ncc(C(=O)NCCO)s3)ccc2O1
InChIKey: PRYCQPHZDXHIJX-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 410.5, ALogP 4.03, HBA 6, HBD 2, PSA 80.68, QED 0.64
Compound (SMILES): Cc1ccccc1C1CCc2cc(Oc3ncc(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1
InChIKey: DXXIQRWEBWJTJX-OQHSHRKDSA-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 436.53, ALogP 4.52, HBA 6, HBD 1, PSA 71.89, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2CCc3cc(Oc4ncc(C(=O)NCc5ccno5)s4)ccc3O2)cc1
InChIKey: HCAMPBICEVHCTG-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.58, ALogP 4.32, HBA 9, HBD 1, PSA 120.62, QED 0.39
Compound (SMILES): NCC(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: MYFORWFGABTXHV-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.48, ALogP 3.58, HBA 6, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): C[C@H](N)C(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: KOCKGXFQKPFZIS-LIRRHRJNSA-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 409.51, ALogP 3.97, HBA 6, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
InChIKey: YBSAEUDDNNBOGP-DQEYMECFSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.61, ALogP 5.19, HBA 6, HBD 2, PSA 86.47, QED 0.36
Compound (SMILES): O=C(NCC(O)CO)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: OFONJYAOQLVHJY-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 426.49, ALogP 3.08, HBA 7, HBD 3, PSA 100.91, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: GUNLWZNCXLQZRI-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 466.56, ALogP 5.07, HBA 7, HBD 1, PSA 86.75, QED 0.51
Compound (SMILES): CC(C)OC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: AQWKEECTJPSAEC-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 452.53, ALogP 4.68, HBA 7, HBD 1, PSA 86.75, QED 0.52
Compound (SMILES): CCOC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIKey: IUSMCOBDYCMLFV-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 438.51, ALogP 4.29, HBA 7, HBD 1, PSA 86.75, QED 0.55
Compound (SMILES): O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CCC(c2cnccn2)O3)s1
InChIKey: OGLLLJYRJHLVRS-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.47, ALogP 3.71, HBA 9, HBD 1, PSA 112.26, QED 0.49