lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIKey: QXIDDGCVCWJZHP-GJZGRUSLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.39, ALogP 4.02, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIKey: WOPQJHDAGPOSAD-KBPBESRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 456.45, ALogP 4.43, HBA 4, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): O=C(N[C@H]1COCC[C@@H]1NC1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: SFCADRZKHYKTKL-OALUTQOASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.45, ALogP 4, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1NC1CCCC1
InChIKey: UCVRGRGAOAEHFU-GJZGRUSLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 432.51, ALogP 3.86, HBA 5, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): O=C(N[C@H]1COCC[C@@H]1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F
InChIKey: JXHKGXLQMUCFQA-IRXDYDNUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.42, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(N[C@H]1COCC[C@@H]1NC1CCCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: FOKCTZHJZFZIBY-PMACEKPBSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.48, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIKey: MADMGRSONIGUEX-HOTGVXAUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.42, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1cc(C(F)(F)F)cc(C)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIKey: PLTVTYLSBCWJSJ-GJZGRUSLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.41, ALogP 3.01, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCc1cc(C(F)(F)F)cc(OC)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIKey: SXWTXKRAVWVHMI-HOTGVXAUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 400.44, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COc1cc(C(F)(F)F)cc(C2CC2)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIKey: VKFGWFYVUMXYFB-IRXDYDNUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.45, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1CCOC[C@H]1N1CCCC1
InChIKey: HAOHMYBRRFLBPC-UONOGXRCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 189.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.48, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1CCOC[C@@H]1N1CCCC1
InChIKey: HAOHMYBRRFLBPC-KGLIPLIRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 189.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.48, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCC2CC21
InChIKey: DTMDMRJPXFKKGH-INTODGSJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 113.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 430.49, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1CCC(O)C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: AGERLEDRUBMMHB-KNHHTTPFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 348.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.43, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1NC1CCC1
InChIKey: DQDBZNNKGZJNOD-KBPBESRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 337.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.48, ALogP 3.47, HBA 5, HBD 2, PSA 59.59, QED 0.69
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: UNDUVMXMUZCTKX-ZIAGYGMSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.48, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: QEMRCWRJRWGSHY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 448.51, ALogP 6.03, HBA 3, HBD 1, PSA 43.26, QED 0.38
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1ccccc1
InChIKey: NCHGPLXPTROIAW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.49, ALogP 5.73, HBA 3, HBD 2, PSA 54.26, QED 0.41
Compound (SMILES): CCCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: XHPPRJDBNOICAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.59, ALogP 7.2, HBA 3, HBD 1, PSA 43.26, QED 0.24
Compound (SMILES): CC(C)COc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: FSYKYZHUYGSKDF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 490.59, ALogP 7.06, HBA 3, HBD 1, PSA 43.26, QED 0.27
Compound (SMILES): CCCCCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: LGZFQQBSHRVYOY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 518.65, ALogP 7.98, HBA 3, HBD 1, PSA 43.26, QED 0.19
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OCc3ccccc3)cc2n1Cc1ccccc1
InChIKey: UZBMLEHJYSGMQQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 524.61, ALogP 7.6, HBA 3, HBD 1, PSA 43.26, QED 0.22
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccc1
InChIKey: MVPSPWKUUIWJIW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.61, ALogP 7.34, HBA 3, HBD 1, PSA 43.26, QED 0.27
Compound (SMILES): COCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: GOYJNCFLJXZTMT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.57, ALogP 6.05, HBA 4, HBD 1, PSA 52.49, QED 0.27
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OCCN(C)C)cc2n1Cc1ccccc1
InChIKey: CFBLBYAIWLIWFQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 505.61, ALogP 5.96, HBA 4, HBD 1, PSA 46.5, QED 0.29
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCOC3)cc2n1Cc1ccccc1
InChIKey: QJSCMTWCKLQHFW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.58, ALogP 6.19, HBA 4, HBD 1, PSA 52.49, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCOC3=O)cc2n1Cc1ccccc1
InChIKey: DYBAWQPNTCVILP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.56, ALogP 5.72, HBA 5, HBD 1, PSA 69.56, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(=O)N(C)C)cc2n1Cc1ccccc1
InChIKey: JVWRMKCHLZUJKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.57, ALogP 6.08, HBA 4, HBD 1, PSA 63.57, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(=O)C(C)(C)C)cc2n1Cc1ccccc1
InChIKey: RAAGFROOKHKCPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.6, ALogP 6.97, HBA 4, HBD 1, PSA 60.33, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: MUHPATUMVIFJBC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.52, ALogP 5.95, HBA 4, HBD 1, PSA 60.33, QED 0.27
Compound (SMILES): CCC(=O)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: OWCCDIGRURQCCB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.55, ALogP 6.34, HBA 4, HBD 1, PSA 60.33, QED 0.23
Compound (SMILES): CC(C)C(=O)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: MUHWICJHIGQVPX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.58, ALogP 6.58, HBA 4, HBD 1, PSA 60.33, QED 0.22
Compound (SMILES): COCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: QDPYMLOAXYQPAY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 478.54, ALogP 6, HBA 4, HBD 1, PSA 52.49, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCO3)cc2n1Cc1ccccc1
InChIKey: FRGLCXJTNHCBSP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.58, ALogP 6.54, HBA 4, HBD 1, PSA 52.49, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: LZAVYWORXNKTIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.55, ALogP 6.2, HBA 4, HBD 1, PSA 60.33, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: DFZLTCFEFOIMPC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.55, ALogP 5.45, HBA 5, HBD 1, PSA 73.22, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3cccnc3)c2c1
InChIKey: MFHHTPXRBHXLPS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 491.54, ALogP 5.59, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ncco3)c2c1
InChIKey: ZUZPVTWCACTUTI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.5, ALogP 5.19, HBA 6, HBD 1, PSA 86.36, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3cc(F)cc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: OHANTDMSRQFQIU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.54, ALogP 5.59, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: JGTZRCXDZWOJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 474.54, ALogP 4.85, HBA 6, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)cc3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: PSZHVERDBIBHLB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.55, ALogP 5.45, HBA 5, HBD 1, PSA 73.22, QED 0.35
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(CO)cc2n1Cc1ccccc1
InChIKey: CDWKEAUIFDKAIR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.51, ALogP 5.51, HBA 3, HBD 2, PSA 54.26, QED 0.39
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(CN=O)cc2n1Cc1ccccc1
InChIKey: ZRZLHCJEVNKIOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 461.51, ALogP 6.29, HBA 4, HBD 1, PSA 63.46, QED 0.31
Compound (SMILES): C#CCNC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: TUTMBEDUMZJNJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.56, ALogP 5.38, HBA 3, HBD 2, PSA 63.13, QED 0.32
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=NCCO3)cc2n1Cc1ccccc1
InChIKey: MSCIHFYKOCQEQX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.55, ALogP 5.8, HBA 4, HBD 1, PSA 55.62, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=NC(C)(C)CO3)cc2n1Cc1ccccc1
InChIKey: RKXDLTSUQQQEMC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 515.6, ALogP 6.58, HBA 4, HBD 1, PSA 55.62, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2cncc(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccc1
InChIKey: HTMGGYJULJCOBG-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.58, ALogP 5.44, HBA 5, HBD 1, PSA 68.51, QED 0.38
Compound (SMILES): CC[C@H]1COC(c2ccc3c(C(=O)NCc4cncc(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)=N1
InChIKey: LNLVDRZGNNOZOW-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 498.6, ALogP 5.83, HBA 5, HBD 1, PSA 68.51, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@H](C)CO3)cc2n1Cc1ccccc1
InChIKey: COBKLMHWKKGMAC-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 501.58, ALogP 6.19, HBA 4, HBD 1, PSA 55.62, QED 0.33
Compound (SMILES): CC[C@H]1COC(c2ccc3c(C(=O)NCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)=N1
InChIKey: HEHHZOMXRWZPAG-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.6, ALogP 6.58, HBA 4, HBD 1, PSA 55.62, QED 0.29
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccc1
InChIKey: COBKLMHWKKGMAC-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 501.58, ALogP 6.19, HBA 4, HBD 1, PSA 55.62, QED 0.33
Compound (SMILES): COC[C@H]1COC(c2ccc3c(C(=O)NCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccc4)c3c2)=N1
InChIKey: DDCKPLJOJUTPHJ-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 531.6, ALogP 5.81, HBA 5, HBD 1, PSA 64.85, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@H](C)CO3)cc2n1Cc1cccnc1
InChIKey: PFSBONPFPBEEMX-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.57, ALogP 5.58, HBA 5, HBD 1, PSA 68.51, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccn1
InChIKey: IOSZIMFYFUELIC-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.57, ALogP 5.58, HBA 5, HBD 1, PSA 68.51, QED 0.36
Compound (SMILES): CC[C@H]1COC(c2ccc3c(C(=O)NCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ccccn4)c3c2)=N1
InChIKey: GTHQAERESWFDQJ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.59, ALogP 5.97, HBA 5, HBD 1, PSA 68.51, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](CO)CO3)cc2n1Cc1ccccc1
InChIKey: USZWFFGXUXNPQI-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 517.58, ALogP 5.16, HBA 5, HBD 2, PSA 75.85, QED 0.34
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1cccnc1
InChIKey: PFSBONPFPBEEMX-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 502.57, ALogP 5.58, HBA 5, HBD 1, PSA 68.51, QED 0.36
Compound (SMILES): CC[C@H]1COC(c2ccc3c(C(=O)NCc4ccc(F)c(F)c4)c(C(C)C)n(Cc4ncco4)c3c2)=N1
InChIKey: LAAZHLGGFBWCAQ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.55, ALogP 5.56, HBA 6, HBD 1, PSA 81.65, QED 0.34
Compound (SMILES): CC(C)c1c(C(=O)NCc2cc(F)cc(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccn1
InChIKey: XOYLXOAJSKTBNJ-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.57, ALogP 5.58, HBA 5, HBD 1, PSA 68.51, QED 0.36
Compound (SMILES): CC[C@H]1COC(c2ccc3c(C(=O)NCc4cc(F)cc(F)c4)c(C(C)C)n(Cc4ccccn4)c3c2)=N1
InChIKey: QDMUXKNLEBPJMS-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.59, ALogP 5.97, HBA 5, HBD 1, PSA 68.51, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccn1
InChIKey: LIEHZQYDHJJOOK-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.58, ALogP 5.44, HBA 5, HBD 1, PSA 68.51, QED 0.38
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=NCC(C)(C)O3)cc2n1Cc1ccccc1
InChIKey: WIOOJZUFDGRNSE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.6, ALogP 6.58, HBA 4, HBD 1, PSA 55.62, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(-c3nnco3)cc2n1Cc1ccccc1
InChIKey: JRPPHTCHABUGFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.52, ALogP 6.07, HBA 5, HBD 1, PSA 72.95, QED 0.3
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(CN(C)C)n(Cc3ccccn3)c2c1
InChIKey: UVYQWIKOEBTABM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.57, ALogP 5.14, HBA 5, HBD 1, PSA 59.39, QED 0.35
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C3=NCCO3)n(Cc3ccccn3)c2c1
InChIKey: MGJAWFRPRHHYON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 504.54, ALogP 4.86, HBA 6, HBD 1, PSA 77.74, QED 0.37
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C=O)n(Cc3ccccn3)c2c1
InChIKey: JNNDWBMAUYCDDG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 463.48, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(CO)n(Cc3ccccn3)c2c1
InChIKey: SZONTJVZDSFERG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.5, ALogP 4.57, HBA 5, HBD 2, PSA 76.38, QED 0.4
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)O)n(Cc3ccccn3)c2c1
InChIKey: NLBNJBJWUHTOEF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.53, ALogP 5.13, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1
InChIKey: WPTNUVTVPUFEDI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.51, ALogP 5.28, HBA 5, HBD 1, PSA 73.22, QED 0.35
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)N=O)n(Cc3ccccn3)c2c1
InChIKey: YOOLXNNLDVDYLC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492.53, ALogP 5.91, HBA 6, HBD 1, PSA 85.58, QED 0.29
Compound (SMILES): CO/N=C(/C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1
InChIKey: AGADZVZMAMJOOU-OHUYPAJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 506.55, ALogP 5.45, HBA 6, HBD 1, PSA 77.74, QED 0.24
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc([N+](=O)[O-])cc2n1Cc1ccccc1
InChIKey: FVDGXHDNTLELEU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.48, ALogP 5.93, HBA 4, HBD 1, PSA 77.17, QED 0.27
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(N)cc2n1Cc1ccccc1
InChIKey: SJCKLPLGQPZHRU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.5, ALogP 5.6, HBA 3, HBD 2, PSA 60.05, QED 0.39
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(NC3CCOC3)cc2n1Cc1ccccc1
InChIKey: KNZHKNAIHIMWQI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 503.59, ALogP 6.22, HBA 4, HBD 2, PSA 55.29, QED 0.3
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: WHCZOCKIEVLVLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 503.59, ALogP 6.62, HBA 3, HBD 2, PSA 63.13, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(N3CCCC3=O)cc2n1Cc1ccccc1
InChIKey: PPVZUCGSKPRPMK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.58, ALogP 6.15, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(NC3CCCC3)cc2n1Cc1ccccc1
InChIKey: UVJYEEPNTMMJIL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.62, ALogP 7.38, HBA 3, HBD 2, PSA 46.06, QED 0.26
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OCc3ncco3)cc2n1Cc1ccccc1
InChIKey: ONIZAMQNRGVGBP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.56, ALogP 6.59, HBA 5, HBD 1, PSA 69.29, QED 0.24
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1ccccc1
InChIKey: HEJWBQMZDMGXKS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.6, ALogP 7.27, HBA 5, HBD 1, PSA 56.15, QED 0.24
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCOCC3)cc2n1Cc1ccccc1
InChIKey: CKQBTMLQSYIEJF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.6, ALogP 6.58, HBA 4, HBD 1, PSA 52.49, QED 0.29
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(C(F)(F)F)nc2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1
InChIKey: OLMCCEPAHKICDZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 536.6, ALogP 6.87, HBA 5, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCOCC3)cc2n1Cc1ccccn1
InChIKey: YYFWWAIEXSOJJN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 519.59, ALogP 5.97, HBA 5, HBD 1, PSA 65.38, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)NCc2cncc(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1
InChIKey: QUDPFOUKPKPPPS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.59, ALogP 5.99, HBA 5, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): CC(C)COc1ccc2c(C(=O)NCc3cncc(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: OKUSQUAAMZYKFW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.58, ALogP 5.71, HBA 5, HBD 1, PSA 69.04, QED 0.34
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1ccccn1
InChIKey: BOQFVCSMARTKHC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.59, ALogP 6.67, HBA 6, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(O)cc2n1Cc1cccnc1
InChIKey: QMEPGIMQOWGECY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.47, ALogP 5.12, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1cccnc1
InChIKey: BDCCCMAEGTWIQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.59, ALogP 6.67, HBA 6, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1cccnc1
InChIKey: NKZAMBRDJSNMSL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.59, ALogP 6.74, HBA 4, HBD 1, PSA 56.15, QED 0.29
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3cccnc3)c2c1
InChIKey: AMPDFAFYHKZPQO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.56, ALogP 6.2, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): CC(C)Cn1c(C(C)C)c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc21
InChIKey: VZWPRZPIEXGTTA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.59, ALogP 6.95, HBA 3, HBD 1, PSA 43.26, QED 0.39
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(-c3ccncc3)cc2n1Cc1ccccc1
InChIKey: LLPOLZUUZGUDMI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.57, ALogP 7.08, HBA 3, HBD 1, PSA 46.92, QED 0.26
Compound (SMILES): CC(C)c1c(C(=O)NCc2cncc(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1cccnc1
InChIKey: MDNFALFQEPBTGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.59, ALogP 5.99, HBA 5, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(-c3ccncc3)cc2n1Cc1ccccn1
InChIKey: DQKVNPVCCILALT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.56, ALogP 6.48, HBA 4, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCC3)cc2n1Cc1cccnc1
InChIKey: UYCRVMBQODIRGM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.57, ALogP 6.35, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(CN3CCCC3)n(Cc3ccccn3)c2c1
InChIKey: RGNMOECLMIXFNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.61, ALogP 5.68, HBA 5, HBD 1, PSA 59.39, QED 0.31
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C[N+]3(C)CCCC3)n(Cc3ccccn3)c2c1
InChIKey: WAWQUQULXCGFME-UHFFFAOYSA-O
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 533.64, ALogP 5.82, HBA 4, HBD 1, PSA 56.15, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc([N+](=O)[O-])cc2n1Cc1ccccn1
InChIKey: RAVBTMWPACITCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.47, ALogP 5.32, HBA 5, HBD 1, PSA 90.06, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(NC3CCCC3)cc2n1Cc1ccccn1
InChIKey: PFGBTYDDGBQSBL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.61, ALogP 6.77, HBA 4, HBD 2, PSA 58.95, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(/N=C3/NCCS3)cc2n1Cc1ccccn1
InChIKey: PVHHKUVUECYJCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 519.62, ALogP 5.74, HBA 5, HBD 2, PSA 71.31, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(N3CCCC3)cc2n1Cc1ccccn1
InChIKey: JMTXDBBFAUQTNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.58, ALogP 6.02, HBA 4, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(N(C)C3CCCC3)cc2n1Cc1ccccc1
InChIKey: OLEUBOSGLYSSLT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 515.65, ALogP 7.4, HBA 3, HBD 1, PSA 37.27, QED 0.27
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(NC3CCC3)cc2n1Cc1ccccc1
InChIKey: IDRFCXKYMLVTBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.59, ALogP 6.99, HBA 3, HBD 2, PSA 46.06, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)NCc2cc(F)cc(F)c2)c2ccc(NC3CCCC3)cc2n1Cc1ccccc1
InChIKey: MUPGQZOZPWNIIW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 501.62, ALogP 7.38, HBA 3, HBD 2, PSA 46.06, QED 0.26
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(NC3CCCC3)cc2n1Cc1ccccc1
InChIKey: CJKUIWASCDPCPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.63, ALogP 7.24, HBA 3, HBD 2, PSA 46.06, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)NCc2cncc(F)c2)c2ccc(NC3CCCC3)cc2n1Cc1ccccc1
InChIKey: BABYATKPAIFDGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 484.62, ALogP 6.63, HBA 4, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2cc(F)cc(F)c2)c2ccc(NC3CCC3)cc2n1Cc1ccccc1
InChIKey: KMUMGAJURQNNQR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.59, ALogP 6.99, HBA 3, HBD 2, PSA 46.06, QED 0.28
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)cc2)c2ccc(NC3CCC3)cc2n1Cc1ccccc1
InChIKey: JTVPWDDMUIMZQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.6, ALogP 6.85, HBA 3, HBD 2, PSA 46.06, QED 0.3
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(NC3CCC3)cc2n1Cc1ccccn1
InChIKey: IGARYILJSKTZNA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 488.58, ALogP 6.38, HBA 4, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: XDGQBIKSWXRZBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.56, ALogP 6.2, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): C=C(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1
InChIKey: LYDKTTSZHCTNRB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 475.54, ALogP 6.11, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(-c3cncnc3)cc2n1Cc1ccccn1
InChIKey: ZJZZVJYOGZRDSB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 497.55, ALogP 5.87, HBA 5, HBD 1, PSA 72.7, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(-c3ccnn3C)cc2n1Cc1ccccn1
InChIKey: CPQAVLZEZOUWJY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.57, ALogP 5.82, HBA 5, HBD 1, PSA 64.74, QED 0.31
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: VVOMVPNMXUMSPY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 514.58, ALogP 6.69, HBA 5, HBD 1, PSA 72.95, QED 0.26
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(N3CCOCC3)cc2n1Cc1ccccn1
InChIKey: IKDQGBZVAFSNRT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.58, ALogP 5.25, HBA 5, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ncco1
InChIKey: RGTGLNSMAOQELY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.55, ALogP 6.33, HBA 5, HBD 1, PSA 69.29, QED 0.31
Compound (SMILES): CCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ncco3)c2c1
InChIKey: VQOCCQVWPMXHLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 467.52, ALogP 5.8, HBA 5, HBD 1, PSA 69.29, QED 0.34
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ncco3)c2c1
InChIKey: DWTQCMMKBQAJCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.52, ALogP 5.8, HBA 5, HBD 1, PSA 69.29, QED 0.36