lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PHIUHBOJEMIHQZ-YAPWIAIGSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 2078.08
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]9OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SUGRAEHZBWMWDM-PRHQEGESSA-A
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 2159.15
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](OS(=O)(=O)[O-])CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)N[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: XPUWRSJJBCRKGZ-QZSFBWCNSA-A
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 2203.09
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MGELDFIERRFNMO-FPNKFOPHSA-D
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1675.74
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZIOZYABOKIUJFH-BNQQKVDMSA-A
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 2030.98
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: TXGRBENBQCQGDG-HMSNTZLCSA-D
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1628.64
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SMZDSJXRCDUMSM-ZFKUIPKJSA-G
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 1273.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BAJHKOFLQYCVBI-AKNCBUDTSA-G
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1354.49
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]
InChIKey: LBDZBFZLJIFBDI-WXHBBJGCSA-J
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 871.08, ALogP 4.6, HBA 14, HBD 4, PSA 272.86, QED 0.12
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: SMZDSJXRCDUMSM-VZFZPKPSSA-G
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1273.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])nn5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BAJHKOFLQYCVBI-SILZKINJSA-G
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF-1 by surface plasmon resonance assay
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1354.49
Compound (SMILES): CC(=O)NCCNC(C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1
InChIKey: HRYQXLHGNOJEHH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 460.58, ALogP 4.37, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): CC(=O)NCCN[C@@H](C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1
InChIKey: HRYQXLHGNOJEHH-SFHVURJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 460.58, ALogP 4.37, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): CC(=O)NCCN[C@H](C)c1cnc2c(C)c(NC(=O)c3ccc(OCC4CC4)cc3)ccc2c1
InChIKey: HRYQXLHGNOJEHH-GOSISDBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.58, ALogP 4.37, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)(C)N3CCCC3)cnc12
InChIKey: TVRAIZHTLABDDY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 443.59, ALogP 5.92, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: OTAYFQWOFJKZFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: OXGQQGFOOMMLIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: BEOMIFGRWSYREU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nc(-c2ccc(OC(C)C)c(C#N)c2)ns1
InChIKey: LOHBZDNRNNCIQZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 435.55, ALogP 5.5, HBA 6, HBD 1, PSA 96.1, QED 0.48
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: MMGPSEVTTKOBSG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 419.48, ALogP 5.03, HBA 6, HBD 1, PSA 109.24, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: KCTOLUIEBKZHJD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 434.56, ALogP 6.11, HBA 5, HBD 1, PSA 83.21, QED 0.44
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: SMPZZBONSVXGRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.57, ALogP 6.71, HBA 4, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)no1
InChIKey: SGNCFMRSRSBDFR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.49, ALogP 5.64, HBA 5, HBD 1, PSA 96.35, QED 0.48
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cnn(-c2ccc(OC(C)C)c(C#N)c2)c1
InChIKey: ODVQCGOYDCIKRG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.51, ALogP 5.17, HBA 5, HBD 1, PSA 88.14, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccn(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: XTJFMVHBCFQFPJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.51, ALogP 5.17, HBA 5, HBD 1, PSA 88.14, QED 0.52
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)n[nH]1
InChIKey: SEDSADLVFGTSER-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 5.37, HBA 4, HBD 2, PSA 99, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)[nH]1
InChIKey: XMTZERXMBURMQO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 5.37, HBA 4, HBD 2, PSA 99, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cc1
InChIKey: ZKCIQVSIYOCDQA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.54, ALogP 6.65, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1
InChIKey: KGURPWIBPCCLDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.52, ALogP 5.44, HBA 5, HBD 1, PSA 96.1, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)cn1
InChIKey: INNSEEKXRWQEKV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.52, ALogP 5.44, HBA 5, HBD 1, PSA 96.1, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)nc1
InChIKey: HXNNPYAGWJIBNA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 428.53, ALogP 6.04, HBA 4, HBD 1, PSA 83.21, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: YGRPLPGSSJYJNO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.45, ALogP 3.91, HBA 8, HBD 0, PSA 115.82, QED 0.37
Compound (SMILES): COc1ccc(CN(CC(=O)OC(C)(C)C)Cc2ccc([N+](=O)[O-])s2)cc1
InChIKey: KLAVHPZZDKGNJC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.48, ALogP 4.01, HBA 7, HBD 0, PSA 81.91, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccc(F)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: ICNXKYQDYSDHFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.44, ALogP 4.14, HBA 6, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccc([N+](=O)[O-])s1)Cc1cccc2ccccc12
InChIKey: YRWGZDQYXUFMBF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.51, ALogP 5.15, HBA 6, HBD 0, PSA 72.68, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)Cc2ccc([N+](=O)[O-])s2)cc1
InChIKey: YSBUUMMBHNXCHO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.52, ALogP 3.5, HBA 7, HBD 0, PSA 106.82, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccc([N+](=O)[O-])s1)C(=O)c1cccc2ccccc12
InChIKey: DISWTFFPZJQOKD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 426.49, ALogP 4.79, HBA 6, HBD 0, PSA 89.75, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccc([N+](=O)[O-])s1)S(=O)(=O)c1cccc2ccccc12
InChIKey: NDKBFNNGYBCXEC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.55, ALogP 4.34, HBA 7, HBD 0, PSA 106.82, QED 0.29
Compound (SMILES): COC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: CUMNDEKYCCHMBJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 354.82, ALogP 3.48, HBA 6, HBD 0, PSA 72.68, QED 0.43
Compound (SMILES): NC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: FAIGEXJVXFKDRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.8, ALogP 2.8, HBA 5, HBD 1, PSA 89.47, QED 0.62
Compound (SMILES): N#CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: KQABXUGNVMWOKY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.79, ALogP 3.84, HBA 5, HBD 0, PSA 70.17, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc3ccccc3c2)s1
InChIKey: SPMJBMQFKPZXIY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 422.94, ALogP 6.67, HBA 4, HBD 0, PSA 46.38, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)s1
InChIKey: KFYBRPOUANUUAV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.87, ALogP 6.53, HBA 4, HBD 0, PSA 46.38, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2nc3ccccc3s2)s1
InChIKey: QHFHZQANHHCMNS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.95, ALogP 6.12, HBA 6, HBD 0, PSA 59.27, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2COc3ccccc3O2)s1
InChIKey: CZVVVMJVSLOVTG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 430.91, ALogP 5.15, HBA 6, HBD 0, PSA 64.84, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCCCC2)s1
InChIKey: BQOFXNUJAUHULF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 378.93, ALogP 5.89, HBA 4, HBD 0, PSA 46.38, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: UYNQMTDBYISFRT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 466, ALogP 5.57, HBA 6, HBD 0, PSA 75.92, QED 0.39
Compound (SMILES): O=C(c1cccc2ccccc12)N(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: CHEWMXQNBKULAB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.92, ALogP 6.31, HBA 4, HBD 0, PSA 63.45, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)cc1
InChIKey: HKZKLXUDMJXMKU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.94, ALogP 5.01, HBA 5, HBD 0, PSA 80.52, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: UAOXQFGFWQUXFM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.98, ALogP 5.32, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): CC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: SBGCVBZYYHHIJR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.92, ALogP 4.18, HBA 5, HBD 0, PSA 66.69, QED 0.51
Compound (SMILES): C=CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: UFRUPQVJSWIPPX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.96, ALogP 4.96, HBA 6, HBD 0, PSA 75.92, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: GTVODJKJZCFONR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.01, ALogP 5.87, HBA 5, HBD 1, PSA 78.72, QED 0.32
Compound (SMILES): CCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: OIFUKEYXUNJNJZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 465.02, ALogP 5.14, HBA 5, HBD 1, PSA 78.72, QED 0.3
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCCCC2)c2ccccc21
InChIKey: XPOXTLGZPYLDFV-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.63, ALogP 3.19, HBA 6, HBD 2, PSA 73.63, QED 0.67
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCCCC2)c2ccccc21
InChIKey: YMDBBLFIVFJZRB-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 479.71, ALogP 5.39, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): CC(C)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: BGFSEKYXUQKOMR-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.62, ALogP 3.04, HBA 6, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): CC(C)N(C)CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: AOZXJJNAVCJQGU-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 467.7, ALogP 5.24, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): COC[C@@H]1CCCN1CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: VLXHPHYAICJTQV-PCFDSBEJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.66, ALogP 2.81, HBA 7, HBD 2, PSA 82.86, QED 0.57
Compound (SMILES): COC[C@@H]1CCCN1CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
InChIKey: VOPUYPPXVMIQOA-QYOOZWMWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.74, ALogP 5.01, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCC(CNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: UNKDEYXEXSLRTF-ACDIJKPMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 560.77, ALogP 1.96, HBA 8, HBD 3, PSA 119.8, QED 0.41
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCC(CNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: OEAJJYGHOQHLLC-LGKQTMLJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 586.85, ALogP 4.16, HBA 7, HBD 2, PSA 99.57, QED 0.34
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: VFMYMJOHTZZBTL-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.71, ALogP 1.28, HBA 8, HBD 2, PSA 111.01, QED 0.53
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: ZHTVCYAAJGXYQW-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 558.79, ALogP 3.48, HBA 7, HBD 1, PSA 90.78, QED 0.42
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: VFMYMJOHTZZBTL-CIAFKFPVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.71, ALogP 1.28, HBA 8, HBD 2, PSA 111.01, QED 0.53
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: VFMYMJOHTZZBTL-LRSLUSHPSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 532.71, ALogP 1.28, HBA 8, HBD 2, PSA 111.01, QED 0.53
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2CCN(S(C)(=O)=O)CC2)c2ccccc21
InChIKey: XXADDAGOQMUQOS-WKCHPHFGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 502.69, ALogP 1.92, HBA 7, HBD 1, PSA 90.78, QED 0.62
Compound (SMILES): CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIKey: ZQMXTDPQEHZTBG-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 466.63, ALogP 2.51, HBA 6, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): OC(CSc1ccccc1F)Cn1c2c(c3ccccc31)CCCC2
InChIKey: BQXTVXKBKBWXGX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.48, ALogP 4.81, HBA 3, HBD 1, PSA 25.16, QED 0.66
Compound (SMILES): OC(CSc1ccccc1Cl)Cn1c2c(c3ccccc31)CCCC2
InChIKey: ANSZCQRIRIGXEN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.93, ALogP 5.33, HBA 3, HBD 1, PSA 25.16, QED 0.61
Compound (SMILES): COc1ccc(SCC(O)Cn2c3c(c4ccccc42)CCCC3)cc1
InChIKey: KJAFJYBODAUFPQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.51, ALogP 4.68, HBA 4, HBD 1, PSA 34.39, QED 0.64
Compound (SMILES): OC(CSc1ccccc1F)Cn1c2ccccc2c2ccccc21
InChIKey: JJTPYFCWWWQZEP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351.45, ALogP 5.09, HBA 3, HBD 1, PSA 25.16, QED 0.51
Compound (SMILES): Nc1cccc(SCC(O)Cn2c3ccccc3c3ccccc32)c1
InChIKey: MTKRLQYTKGRBNG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 348.47, ALogP 4.53, HBA 4, HBD 2, PSA 51.18, QED 0.41
Compound (SMILES): OC(CSc1ccc2ccccc2c1)Cn1c2ccccc2c2ccccc21
InChIKey: OSBFCTILGXDPKQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.52, ALogP 6.1, HBA 3, HBD 1, PSA 25.16, QED 0.37
Compound (SMILES): Oc1ccc(SCC(O)Cn2c(-c3ccccc3)cc3ccccc32)cc1
InChIKey: ZPSGFIIKABXHEB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.49, ALogP 5.17, HBA 4, HBD 2, PSA 45.39, QED 0.46
Compound (SMILES): Oc1ccccc1SCC(O)Cn1c(-c2ccccc2)cc2ccccc21
InChIKey: XDVUBYHAVAGMCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 375.49, ALogP 5.17, HBA 4, HBD 2, PSA 45.39, QED 0.46
Compound (SMILES): CCc1ccccc1SCC(O)Cn1c(-c2ccccc2)cc2ccccc21
InChIKey: APXUEAJLCFPGBO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 387.55, ALogP 6.02, HBA 3, HBD 1, PSA 25.16, QED 0.39
Compound (SMILES): OC(CSc1ccc2ccccc2c1)Cn1c(-c2ccccc2)cc2ccccc21
InChIKey: QTYANEFQZLWTSR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 409.55, ALogP 6.61, HBA 3, HBD 1, PSA 25.16, QED 0.32
Compound (SMILES): OC(COc1ccc(Cc2ccccc2)cc1)CSc1ccccc1Cl
InChIKey: AQHOTHAHFTXYGX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 384.93, ALogP 5.46, HBA 3, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): Oc1ccc(SCC(O)COc2ccc(Cc3ccccc3)cc2)cc1
InChIKey: HCKWAIZMUDPQAL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 366.48, ALogP 4.52, HBA 4, HBD 2, PSA 49.69, QED 0.58
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cn1
InChIKey: GQHRNSYYZPNZMA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 428.53, ALogP 6.04, HBA 4, HBD 1, PSA 83.21, QED 0.45
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)nn1
InChIKey: HDUQQGKQYYEHMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.52, ALogP 5.44, HBA 5, HBD 1, PSA 96.1, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)ncn1
InChIKey: KYDONPSCDWUGQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 429.52, ALogP 5.44, HBA 5, HBD 1, PSA 96.1, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1ccnc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UCYGQEKDLZWYKE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 429.52, ALogP 5.44, HBA 5, HBD 1, PSA 96.1, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nccc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: KYMKAPJZRWUNEN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 429.52, ALogP 5.44, HBA 5, HBD 1, PSA 96.1, QED 0.49
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1cccc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: XYNFZCMABOUIDI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 428.53, ALogP 6.04, HBA 4, HBD 1, PSA 83.21, QED 0.45
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: KGCSNKIBLZANBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.98, ALogP 6.28, HBA 5, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: ZZTOKGLTVIDFJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.54, ALogP 6.65, HBA 5, HBD 1, PSA 72.31, QED 0.37
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: BLKXGNPITGNMSE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 433.58, ALogP 5.91, HBA 5, HBD 1, PSA 86.87, QED 0.45
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2cnc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: XLEOCKFRMRQPHL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.52, ALogP 6.04, HBA 6, HBD 1, PSA 85.2, QED 0.4
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)n1
InChIKey: ZIRQJCOPXWIJLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 518.61, ALogP 5.61, HBA 6, HBD 1, PSA 69.56, QED 0.42
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(N3CCOCC3)c(C(F)(F)F)c2)n1
InChIKey: GIXQRADFFICFAC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 505.56, ALogP 5.7, HBA 6, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1
InChIKey: YKTAZUDRNMYAMV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.59, ALogP 6.85, HBA 5, HBD 1, PSA 66.32, QED 0.36
Compound (SMILES): CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(-c3ccccc3)c(C(F)(F)F)c2)n1
InChIKey: BFNHODMAWJNQBB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.55, ALogP 7.53, HBA 4, HBD 1, PSA 63.08, QED 0.27
Compound (SMILES): CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: QNDRRVJOUAJPFU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.52, ALogP 6.04, HBA 6, HBD 1, PSA 85.2, QED 0.4
Compound (SMILES): CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: XCPYFGUSPJYURP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.97, ALogP 5.68, HBA 6, HBD 1, PSA 85.2, QED 0.46
Compound (SMILES): CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: MFBZLLJLKNMBSJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.57, ALogP 5.31, HBA 6, HBD 1, PSA 99.76, QED 0.49
Compound (SMILES): CCc1c(-c2nsc(-c3ccc(CC(C)C)c(C#N)c3)n2)ccnc1CCCC(=O)O
InChIKey: HJFZIEOLYPNJDJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.57, ALogP 5.31, HBA 6, HBD 1, PSA 99.76, QED 0.49
Compound (SMILES): CCc1c(CN(C)CC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: UDKJDEVCEFQTSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.55, ALogP 5.76, HBA 6, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): CCc1c(CN(C)C(C)(C)C(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: DVHBAXNQWMZGDW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.61, ALogP 6.54, HBA 6, HBD 1, PSA 75.55, QED 0.34
Compound (SMILES): CCc1c(CCNCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: HJIYPCPRYUVBLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 493.55, ALogP 5.46, HBA 6, HBD 2, PSA 84.34, QED 0.37
Compound (SMILES): CCc1c(CCN(C)CC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: NTEKWRTXASZMHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 507.58, ALogP 5.8, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: JSKOUQYXLOAFQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.62, ALogP 6.54, HBA 6, HBD 1, PSA 75.55, QED 0.35
Compound (SMILES): CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: CEKCAQQMOZBUJZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 505.56, ALogP 5.76, HBA 6, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: IBUAFHSXDJDUAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 547.64, ALogP 6.58, HBA 6, HBD 1, PSA 75.55, QED 0.33
Compound (SMILES): CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: MTKMTTFAUUNPOK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 519.59, ALogP 5.8, HBA 6, HBD 1, PSA 75.55, QED 0.39
Compound (SMILES): CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: CYDCYXCERHAJMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.01, ALogP 5.39, HBA 6, HBD 1, PSA 75.55, QED 0.47
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: KMSNBRJIQXKXEE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.01, ALogP 5.77, HBA 7, HBD 1, PSA 121.86, QED 0.28