lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@H](Nc2ccc(C)c(CNCCC(=O)O)c2C)C(F)(F)F)ccc1Cl
InChIKey: AHYQDEDNSLOHBC-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 428.88, ALogP 5.55, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): CC[C@@H](Nc1ccc(C)c(CN2CC(C(=O)O)C2)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: UIWDKTWFCKATJC-OAQYLSRUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 400.95, ALogP 5.34, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CC[C@@H](Nc1ccc(C)c(CN2CC[C@@H](C(=O)O)C2)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: LKPUXKNNLDAMDV-XMSQKQJNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.98, ALogP 5.73, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CC[C@@H](Nc1ccc(Cl)c(CN2CC[C@@H](C(=O)O)C2)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: IWRCWTWEYRBNIH-IIBYNOLFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.4, ALogP 6.08, HBA 3, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): Cc1ccc(N[C@H](C)c2cc(C)c(Cl)c(C)c2)cc1CN1CC[C@@H](C(=O)O)C1
InChIKey: SDDKYJHBUXMPKD-QZTJIDSGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.95, ALogP 5.34, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): CC[C@@H](Nc1ccc(C)c(CNCCC(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: RFSPCEJTXAVJPJ-HXUWFJFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.94, ALogP 5.39, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccc(Cl)c(CN3CC[C@@H](C(=O)O)C3)c2)cc(C)c1Cl
InChIKey: UEOZRXPTALKHHO-HZPDHXFCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.37, ALogP 5.69, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1ccc(N[C@H](C)c2cc(C)c(Cl)c(C)c2)cc1CNCCC(=O)O
InChIKey: ZDMSJKNDAJGDOQ-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 374.91, ALogP 5, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CC[C@@H](Nc1ccc(Cl)c(CNCCC(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: GLVBNJIIWFDYHK-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 409.36, ALogP 5.74, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): CC[C@@H](Nc1ccc(C)c(CNC[C@@H](C)C(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: RZIWBAYBSONRSN-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 402.97, ALogP 5.64, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): Cc1cc([C@H](Nc2ccc(Cl)c(CNCCC(=O)O)c2)C(F)(F)F)ccc1Cl
InChIKey: SLOHFFVVOYEWDV-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 435.27, ALogP 5.58, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CC[C@@H](Nc1cc(CN2CC(C(=O)O)C2)c(F)cn1)c1ccc(Cl)c(C)c1
InChIKey: GVEGGTAYNLRKGK-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.87, ALogP 4.26, HBA 4, HBD 2, PSA 65.46, QED 0.74
Compound (SMILES): CC[C@@H](Nc1cc(CN2CC[C@@H](C(=O)O)C2)c(Cl)cn1)c1ccc(Cl)c(C)c1
InChIKey: PKDAZZGPBPTDAM-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 422.36, ALogP 5.17, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): CC[C@@H](Nc1cc(CN2CCC(C)(C(=O)O)C2)c(Cl)cn1)c1ccc(Cl)c(C)c1
InChIKey: HTOUTHAMTVBNNO-LCQOSCCDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.38, ALogP 5.56, HBA 4, HBD 2, PSA 65.46, QED 0.6
Compound (SMILES): CC[C@@H](Nc1cc(CNCCC(=O)O)c(Cl)cn1)c1ccc(Cl)c(C)c1
InChIKey: WOASQXWLDNSMOJ-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 396.32, ALogP 4.82, HBA 4, HBD 3, PSA 74.25, QED 0.53
Compound (SMILES): CC[C@@H](Nc1cc(CN2CC[C@@H](C(=O)O)C2)c(Cl)cn1)c1cc(C)c(Cl)c(C)c1
InChIKey: DBLJRQAZMRZYPH-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436.38, ALogP 5.47, HBA 4, HBD 2, PSA 65.46, QED 0.6
Compound (SMILES): CC[C@@H](Nc1cc(CN2CC[C@@H](C(=O)O)C2)c(C)cn1)c1ccc(Cl)c(C)c1
InChIKey: HDLYYBMNXKXSHE-YLJYHZDGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 401.94, ALogP 4.82, HBA 4, HBD 2, PSA 65.46, QED 0.7
Compound (SMILES): CC[C@@H](Nc1ccc(Cl)c(CN2CC(C(=O)O)C2)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: GGOKHPBBDPDXLV-HXUWFJFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.37, ALogP 5.69, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): CC[C@@H](Nc1ccc(Cl)c(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIKey: DHZNVEVZQFYGJN-HXUWFJFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.34, ALogP 5.38, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): Cc1cc([C@H](Nc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(C)C)ccc1Cl
InChIKey: KNMIOAVOLCHEST-OAQYLSRUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.37, ALogP 5.63, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): Cc1cc([C@H](Nc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(C)C)cc(C)c1Cl
InChIKey: NIUJDBRJKGSSHO-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.4, ALogP 5.94, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): Cc1cc([C@H](Nc2ccc(Cl)c(CN3CC(C)(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIKey: VGTFMTHTPBCABR-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.31, ALogP 5.92, HBA 3, HBD 2, PSA 52.57, QED 0.56
Compound (SMILES): CC[C@@H](Nc1ccc(Cl)c(CN2CC(C)(C(=O)O)C2)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: DVFPSSYDAZXNIR-HXUWFJFHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.4, ALogP 6.08, HBA 3, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): Cc1cc([C@H](Nc2cccc(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIKey: WSXROYCURUCMMP-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.84, ALogP 4.88, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): Cc1cc([C@H](Nc2ccc(Cl)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIKey: FQWQIMBLRJHZCX-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 447.28, ALogP 5.53, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): Cc1cc(C(Nc2ccc(C(F)(F)F)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIKey: MTDZRNKKWAYXFM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 480.84, ALogP 5.9, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1cc([C@H](Nc2ccc(C)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIKey: KLOFFWZDIHMYLJ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 426.87, ALogP 5.19, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cc1cc([C@H](Nc2ccc(F)c(CN3CC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIKey: GRNQOYNUMBGWFL-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 430.83, ALogP 5.02, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1cc([C@H](Nc2ccc(Cl)c(CN3CCC(C(=O)O)C3)c2)C(F)(F)F)ccc1Cl
InChIKey: MXWAWASBGVBAMV-PKDNWHCCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 461.31, ALogP 5.92, HBA 3, HBD 2, PSA 52.57, QED 0.56
Compound (SMILES): Cc1cc([C@H](Nc2cccc([C@H](C)NCCC(=O)O)c2)C(F)(F)F)ccc1Cl
InChIKey: BLLOLMIAJHLICM-DJJJIMSYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.86, ALogP 5.49, HBA 3, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): CC[C@@H](Nc1cccc(CN2CC(C(=O)O)C2)n1)c1ccc(Cl)c(C)c1
InChIKey: BTNIDAJCECCZLC-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.88, ALogP 4.12, HBA 4, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): CC[C@@H](Nc1cc(CN2CC(C(=O)O)C2)ccn1)c1ccc(Cl)c(C)c1
InChIKey: LGJYHPUYXMVQCB-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 373.88, ALogP 4.12, HBA 4, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): Cc1cc([C@H](Nc2cccc(CN3CC(C(=O)O)C3)c2)C2CCC2)ccc1Cl
InChIKey: HGCWYGPGVVXFQI-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 398.93, ALogP 5.12, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC[C@@H](Nc1ccnc(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
InChIKey: RAUQWKZAXLZHLZ-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.88, ALogP 4.12, HBA 4, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): CC[C@@H](Nc1cc(CN2CC(C(=O)O)C2)c(Cl)cn1)c1ccc(Cl)c(C)c1
InChIKey: UDQOAJHRNGNHEH-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 408.33, ALogP 4.78, HBA 4, HBD 2, PSA 65.46, QED 0.69
Compound (SMILES): CC[C@@H](Nc1ccc(C)c(CNCC(C)(C)C(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: YCXYVWVPLORNNX-OAQYLSRUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 416.99, ALogP 6.03, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CC[C@@H](Nc1ccc(C)c(CNC[C@H](C)C(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIKey: RZIWBAYBSONRSN-LAUBAEHRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Calcium FLIPR Antagonist Assay: The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism).
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.97, ALogP 5.64, HBA 3, HBD 3, PSA 61.36, QED 0.51