lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: QKEJWAWYOXYNGG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 566.7, ALogP 3.37, HBA 7, HBD 3, PSA 150.98, QED 0.44
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: SRRVKQCLYMFCSV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.68, ALogP 3.72, HBA 6, HBD 2, PSA 121.88, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(C(C)(C)C)cc3)c2)CC1
InChIKey: JKSFRPPYFJWPAZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 565.76, ALogP 4.71, HBA 6, HBD 2, PSA 121.88, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N4CCCCC4)cc3)c2)CC1
InChIKey: WSLPNSLOAVFHRC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 592.78, ALogP 4.4, HBA 7, HBD 2, PSA 125.12, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIKey: ANKFREQTQATETM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 580.77, ALogP 4.26, HBA 7, HBD 2, PSA 125.12, QED 0.43
Compound (SMILES): CN(C)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
InChIKey: QILDCXIKUWECFZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 552.72, ALogP 3.48, HBA 7, HBD 2, PSA 125.12, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)c2)CC1
InChIKey: QBVMNKUHILADBF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 594.76, ALogP 3.25, HBA 8, HBD 2, PSA 134.35, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(O)cc3)c2)CC1
InChIKey: FOGSOIFBEOMPBL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 525.65, ALogP 3.12, HBA 7, HBD 3, PSA 142.11, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N=[N+]=[N-])cc3)c2)CC1
InChIKey: XBEGHFZJJRQECO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 550.66, ALogP 4.35, HBA 7, HBD 2, PSA 170.64, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2)CC1
InChIKey: AKCQQLSPZGYWSN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 693.89, ALogP 4.47, HBA 9, HBD 2, PSA 154.66, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)c2)CC1
InChIKey: SKJPLNMFUPLAME-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 697.88, ALogP 4.38, HBA 8, HBD 2, PSA 145.43, QED 0.34
Compound (SMILES): CN(C)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1-c1ccco1
InChIKey: OSYXBVITALOGHM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 618.78, ALogP 4.74, HBA 8, HBD 2, PSA 138.26, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(N4CCCCC4)c(-c4ccco4)c3)c2)CC1
InChIKey: RBPGJVUYJCINIU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 658.84, ALogP 5.66, HBA 8, HBD 2, PSA 138.26, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)Nc3cccc(-c4ccco4)c3)c2)CC1
InChIKey: RWRFZPLMFBWWHN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Signal Transduction Inhibitory Assay: The biological activity of a compound was determined by measuring the activation of Smad3/Smad4 complex which is a transcription factor showing activation induced by TGF-beta stimulation. That is, a reporter plasmid having a DNA sequence (CAGA sequence), which is activated by binding to Smad3/Smad4 complex, is linked to the upstream of the luciferase gene (luminescence enzyme) was prepared. Mink lung epithelial cells CCL64 (named as x9CAGA/CCL64 cells) stably incorporating this reporter plasmid were established. The x9CAGA/CCL64 cells were cultured in DMEM medium containing 10% FBS, penicillin (100 U/ml), streptomycin (100 g/ml), and blasticidin S (1 ug/ml). The x9CAGA/CCL64 cells were seeded in a 96 well plate at a concentration of 10000 cells/well, and cultured in a 5% CO2 incubator at 37C. The next day, the medium was changed to DMEM medium containing 0.2% FBS, and the test compound was added.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 575.71, ALogP 4.67, HBA 7, HBD 2, PSA 135.02, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2noc(-c3cnn(-c4ccccc4F)c3-c3ccncc3)n2)c1
InChIKey: WYODPEMLQFJGFQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.48, ALogP 4.19, HBA 8, HBD 0, PSA 103.77, QED 0.39
Compound (SMILES): Fc1ccc(F)c(-c2noc(-c3cnn(C4CCCCC4)c3-c3ccccc3)n2)c1
InChIKey: NKXJIWGMVJSZIP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.44, ALogP 6.05, HBA 5, HBD 0, PSA 56.74, QED 0.41
Compound (SMILES): CC(C)Cn1ncc(-c2nc(-c3cc(F)ccc3F)no2)c1-c1ccccc1
InChIKey: UELDQYAYVITVHP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.4, ALogP 5.2, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): CCOC(=O)Cn1ncc(-c2nc(-c3cc(F)ccc3F)no2)c1-c1ccccc1
InChIKey: FCXKVIHRNUOHAC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.38, ALogP 4.11, HBA 7, HBD 0, PSA 83.04, QED 0.45
Compound (SMILES): CC(C)Cn1ncc(-c2nc(-c3cc(F)ccc3F)no2)c1-c1ccncc1
InChIKey: KAFKKCPRNFKDGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.39, ALogP 4.6, HBA 6, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): Fc1ccc(F)c(-c2noc(-c3cnn(C4CCCCC4)c3-c3ccncc3)n2)c1
InChIKey: PNRGSQSITMFEIL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.42, ALogP 5.45, HBA 6, HBD 0, PSA 69.63, QED 0.45
Compound (SMILES): c1cc(-c2c(-c3nc(-c4ccc5[nH]ncc5c4)no3)cnn2C2CCCCC2)ccn1
InChIKey: KOEHUTQKPHQCNC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.47, ALogP 5.04, HBA 7, HBD 1, PSA 98.31, QED 0.44
Compound (SMILES): CC(C)Cn1ncc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1-c1ccncc1
InChIKey: CWGKSOFDLUEKHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 458.52, ALogP 3.83, HBA 8, HBD 1, PSA 110.17, QED 0.42
Compound (SMILES): CC(C)Cn1ncc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1C1CCOCC1
InChIKey: VFEDEXVFCRFEQD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 465.55, ALogP 3.67, HBA 8, HBD 1, PSA 106.51, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4cnn(C5CCCCC5)c4C4CCOCC4)n3)cc2)C1
InChIKey: HEODLDMKZCDWNQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.59, ALogP 4.52, HBA 8, HBD 1, PSA 106.51, QED 0.51
Compound (SMILES): COCc1c(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)no2)cnn1C1CCCCC1
InChIKey: CQVANMOSESXKBK-FMIVXFBMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.46, ALogP 4.35, HBA 7, HBD 1, PSA 103.27, QED 0.58
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4cnn(CC5CC5)c4-c4ccncc4)n3)cc2)C1
InChIKey: VBAGMWUDVFGGJX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 456.51, ALogP 3.59, HBA 8, HBD 1, PSA 110.17, QED 0.43
Compound (SMILES): O=C(O)CCNCc1ccc(-c2noc(-c3cnn(C4CCCCC4)c3C3CCOCC3)n2)cc1
InChIKey: WAYNBMBPQQQKCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.58, ALogP 4.56, HBA 8, HBD 2, PSA 115.3, QED 0.43
Compound (SMILES): CC(C)(C)Cn1ncc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1-c1ccncc1
InChIKey: WLJXFFUDTZYIJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 472.55, ALogP 4.22, HBA 8, HBD 1, PSA 110.17, QED 0.43
Compound (SMILES): OCc1ccc(-c2noc(-c3cnn(C4CCCCC4)c3C3CCCO3)n2)cc1
InChIKey: DAJQGDYMHDEACX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.48, ALogP 4.45, HBA 7, HBD 1, PSA 86.2, QED 0.69
Compound (SMILES): COCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cnn1C1CCCCC1
InChIKey: GAGAGYLMQNAXRZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 465.55, ALogP 3.81, HBA 8, HBD 1, PSA 106.51, QED 0.51
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(-c3noc(-c4cnn(C5CCCCC5)c4C4CCCO4)n3)cc2)CC1
InChIKey: PHDYESAEOTZHNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 505.62, ALogP 5.25, HBA 8, HBD 1, PSA 106.51, QED 0.46
Compound (SMILES): COCc1c(-c2nc(-c3ccc(COCCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIKey: RZFVBYDSTWFMIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 454.53, ALogP 4.63, HBA 8, HBD 1, PSA 112.5, QED 0.42
Compound (SMILES): COCc1c(-c2nc(-c3ccc(OCCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIKey: ZKYIDEYLJNPRAU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.5, ALogP 4.5, HBA 8, HBD 1, PSA 112.5, QED 0.46
Compound (SMILES): COCc1c(-c2nc(-c3cccc(COCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIKey: CTSDOUBZHFTVJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 41.45 nM (pChEMBL 7.380000114440918)
Descriptors: MW 426.47, ALogP 3.85, HBA 8, HBD 1, PSA 112.5, QED 0.55
Compound (SMILES): c1cc(-c2c(-c3nc(-c4ccc(Cn5ccnc5)cc4)no3)cnn2C2CCCCC2)ccn1
InChIKey: UFBBKQJTDAJGKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 2.065 nM (pChEMBL 8.6899995803833)
Descriptors: MW 451.53, ALogP 5.41, HBA 8, HBD 0, PSA 87.45, QED 0.34
Compound (SMILES): c1cnn(Cc2ccc(-c3noc(-c4cnn(C5CCCCC5)c4-c4ccncc4)n3)cc2)c1
InChIKey: IPRPQRKZZMYTDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 451.53, ALogP 5.41, HBA 8, HBD 0, PSA 87.45, QED 0.34
Compound (SMILES): COCc1c(-c2nc(-c3cccc(CO)c3)no2)cnn1C1CCCCC1
InChIKey: FTCUTSOFZVRXPG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Receptor Binding Assay: Receptor binding assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 355-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4 C. by N2 decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4 C., the supernatant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid N2 and stored at --80 C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.44, ALogP 3.74, HBA 7, HBD 1, PSA 86.2, QED 0.71