lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCCC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: ZVFKJDDERIYYSN-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 3121 nM (pChEMBL 5.510000228881836)
Descriptors: MW 479.48, ALogP 1.79, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: FZWJDQVSTLXMHL-QGZVFWFLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 4735 nM (pChEMBL 5.329999923706055)
Descriptors: MW 515.46, ALogP 2.03, HBA 6, HBD 2, PSA 114.04, QED 0.4
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: NWYAUZLEGMZWIR-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.47, ALogP 1.74, HBA 6, HBD 2, PSA 114.04, QED 0.4
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: SBVAXUGOISPYPX-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiological assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.44, ALogP 1.69, HBA 6, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: PIMSLVWUPZQPML-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.43, ALogP 1.99, HBA 6, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cc3Cl)CC2)NC(=O)NC1=O
InChIKey: UUVJATOETXKOAS-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.32, ALogP 1.76, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: NZWCKNGEMCPIOP-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.42, ALogP 1.48, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)NC(=O)NC1=O
InChIKey: ZUGWYJYJZWGIPG-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin) by fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.87, ALogP 1.11, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CC1(C)OC(NC2CCCCC2)=NS(=O)(=O)C12CC2
InChIKey: JMBPFUFECMRRKL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)OC2(CCC2)C12CC2
InChIKey: ZYKRZVQRCTWXSX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 298.41, ALogP 2.08, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)OC2(COC2)C12CC2
InChIKey: QIHBMIDPMXVTAH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 300.38, ALogP 0.93, HBA 5, HBD 1, PSA 76.99, QED 0.78
Compound (SMILES): CCC1OC(NC2CCCCC2)=NS(=O)(=O)C12CC2
InChIKey: ALOWNMBUZOEQRM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.84
Compound (SMILES): C[C@H](NC1=NS(=O)(=O)C(C)(C)C(C)(C)O1)c1ccccc1
InChIKey: OFFVETPXKSUNPW-NSHDSACASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.42, ALogP 2.61, HBA 4, HBD 1, PSA 67.76, QED 0.91
Compound (SMILES): C[C@H](NC1=NS(=O)(=O)C(C)(C)C(C)(C)O1)c1ccccc1Cl
InChIKey: MGBIKXTUWXRGSM-JTQLQIEISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.86, ALogP 3.26, HBA 4, HBD 1, PSA 67.76, QED 0.89
Compound (SMILES): CC1(C)OC(N[C@@H](CCO)c2ccccc2)=NS(=O)(=O)C1(C)C
InChIKey: BCJIUMPEJOCZKA-ZDUSSCGKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 340.45, ALogP 1.97, HBA 5, HBD 2, PSA 87.99, QED 0.87
Compound (SMILES): CC1(C)OC(N[C@@H](CCO)c2ccccc2Cl)=NS(=O)(=O)C1(C)C
InChIKey: VVANILDVNSKWRR-ZDUSSCGKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.89, ALogP 2.63, HBA 5, HBD 2, PSA 87.99, QED 0.85
Compound (SMILES): CC1(C)OC(N[C@@H](CCO)c2cccc(C#N)c2)=NS(=O)(=O)C1(C)C
InChIKey: UPDXVOMPDKUSGC-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.46, ALogP 1.84, HBA 6, HBD 2, PSA 111.78, QED 0.84
Compound (SMILES): CC1(C)OC(N[C@@H](CCO)c2ccc(F)cc2)=NS(=O)(=O)C1(C)C
InChIKey: XDKNSGZTHSRAQZ-ZDUSSCGKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.44, ALogP 2.11, HBA 5, HBD 2, PSA 87.99, QED 0.86
Compound (SMILES): CC(C)(O)C[C@H](NC1=NS(=O)(=O)C(C)(C)C(C)(C)O1)c1ccccc1Cl
InChIKey: DNMNEDIOUUGUGV-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.94, ALogP 3.4, HBA 5, HBD 2, PSA 87.99, QED 0.81
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: ZMDVQNCMHSXAPA-NWDGAFQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@@H]2CCCC[C@@H]21
InChIKey: ZMDVQNCMHSXAPA-NEPJUHHUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@@H]2CCCC[C@H]21
InChIKey: ZMDVQNCMHSXAPA-VXGBXAGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@@H]21
InChIKey: ZMDVQNCMHSXAPA-RYUDHWBXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 286.4, ALogP 1.94, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCC(F)(F)C[C@H]21
InChIKey: MIESSTPUAJMNBR-WDEREUQCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.38, ALogP 2.18, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCOC[C@H]21
InChIKey: PZCMXQKPFQFYOH-WDEREUQCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 288.37, ALogP 0.78, HBA 5, HBD 1, PSA 76.99, QED 0.77
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@@H]2CCOC[C@H]21
InChIKey: PZCMXQKPFQFYOH-GHMZBOCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.37, ALogP 0.78, HBA 5, HBD 1, PSA 76.99, QED 0.77
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCNC[C@H]21
InChIKey: OEGXAUCKGIYWPD-WDEREUQCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 287.38, ALogP 0.36, HBA 5, HBD 2, PSA 79.79, QED 0.73
Compound (SMILES): O=S1(=O)N=C(NC2CCCCC2)O[C@@H]2CCNC[C@H]21
InChIKey: OEGXAUCKGIYWPD-GHMZBOCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 287.38, ALogP 0.36, HBA 5, HBD 2, PSA 79.79, QED 0.73
Compound (SMILES): CN1CC[C@@H]2OC(NC3CCCCC3)=NS(=O)(=O)[C@@H]2C1
InChIKey: FRIKMIARDUSUHH-NWDGAFQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 301.41, ALogP 0.7, HBA 5, HBD 1, PSA 71, QED 0.77
Compound (SMILES): C[C@]12CCCC[C@@]1(C)S(=O)(=O)N=C(NC1CCCCC1)O2
InChIKey: RQNAYVJOPGWABZ-LSDHHAIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 314.45, ALogP 2.72, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): O=S1(=O)N=C(NC2CCCC2)O[C@H]2CCCC[C@H]21
InChIKey: UUDODEZLLNVTQW-WDEREUQCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 272.37, ALogP 1.55, HBA 4, HBD 1, PSA 67.76, QED 0.79
Compound (SMILES): O=S1(=O)N=C(NC2CCCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: NIYWJBSCHMTPEN-QWHCGFSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 300.42, ALogP 2.33, HBA 4, HBD 1, PSA 67.76, QED 0.75
Compound (SMILES): O=S1(=O)N=C(NC2CCCCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: LBVPWYZJHJHYOJ-UONOGXRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.45, ALogP 2.72, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): O=S1(=O)N=C(NC2CCOCC2)O[C@H]2CCCC[C@H]21
InChIKey: QQDSSTXOZPCFER-WDEREUQCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 288.37, ALogP 0.78, HBA 5, HBD 1, PSA 76.99, QED 0.77
Compound (SMILES): O=S1(=O)N=C(NC2CCC(F)(F)CC2)O[C@H]2CCCC[C@H]21
InChIKey: MAGOZMSDCYVYQB-WDEREUQCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.38, ALogP 2.18, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): CC1(C)CCC(NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2)CC1
InChIKey: HMEFGJVGRKRZJZ-QWHCGFSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 314.45, ALogP 2.57, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): CC1(C)CC(NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2)CC(C)(C)C1
InChIKey: JRCPLDOXUGPKJL-UONOGXRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.51, ALogP 3.21, HBA 4, HBD 1, PSA 67.76, QED 0.79
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: FZEKAIREHXNMFJ-NWDGAFQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.35, ALogP 2.13, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): O=S1(=O)N=C(NCC2CCCCC2)O[C@H]2CCCC[C@H]21
InChIKey: CKAGPMGBPYGQNC-QWHCGFSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.42, ALogP 2.18, HBA 4, HBD 1, PSA 67.76, QED 0.85
Compound (SMILES): O=S1(=O)N=C(NCc2ccccc2)O[C@H]2CCCC[C@H]21
InChIKey: SWVNQYJGZJIKJL-QWHCGFSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 294.38, ALogP 1.8, HBA 4, HBD 1, PSA 67.76, QED 0.9
Compound (SMILES): O=S1(=O)N=C(NC23CCCC2CCC3)O[C@H]2CCCC[C@H]21
InChIKey: BYNOPQLWDDZIKL-SBEAFCBVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 312.44, ALogP 2.33, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): O=S1(=O)N=C(NC23CCC(CC2)CC3)O[C@H]2CCCC[C@H]21
InChIKey: QYRXNYVDNXONGZ-SBEAFCBVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 312.44, ALogP 2.33, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): O=S1(=O)N=C(NC23CCC(F)(CC2)CC3)O[C@H]2CCCC[C@H]21
InChIKey: DQSVYYZOGHXFTD-CZWNDGCPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 330.43, ALogP 2.42, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC23CCC(O)(CC2)CC3)O[C@H]2CCCC[C@H]21
InChIKey: KLWQGXGARVFZED-CZWNDGCPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 328.43, ALogP 1.44, HBA 5, HBD 2, PSA 87.99, QED 0.76
Compound (SMILES): O=S1(=O)N=C(NC23CC4CC(CC(C4)C2)C3)O[C@H]2CCCC[C@H]21
InChIKey: XSJDRUCQCVHRIX-ULRUDBTPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.47, ALogP 2.57, HBA 4, HBD 1, PSA 67.76, QED 0.8
Compound (SMILES): O=S1(=O)N=C(NC23CC4CC(CC(O)(C4)C2)C3)O[C@H]2CCCC[C@H]21
InChIKey: AHEKEXPSDHXIPA-GKNBTTNJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.47, ALogP 1.69, HBA 5, HBD 2, PSA 87.99, QED 0.75
Compound (SMILES): O=S1(=O)N=C(NCC23CC4CC(CC(C4)C2)C3)O[C@H]2CCCC[C@H]21
InChIKey: KPOACTOWCJUFIN-YRCZHWOXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.5, ALogP 2.82, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): CCCCc1ccc(/C=C/[C@H](O)[C@@H](CO)NC)cc1
InChIKey: KEGBVDMPVHPMAG-PCCNWKQFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 1.98, HBA 3, HBD 3, PSA 52.49, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1
InChIKey: XYJONLOLMGUYBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)n(C)n1
InChIKey: RORDPBNOPANGFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2cc(C)nn2C)cc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)c1
InChIKey: LHXYGLKSWSWAJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1
InChIKey: UYWCBKUMESQOKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.47, ALogP 3.77, HBA 7, HBD 2, PSA 102.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)ccc2C)n(C)n1
InChIKey: WKKWYWWWMKPVRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.5, ALogP 4.08, HBA 7, HBD 2, PSA 102.55, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1
InChIKey: ZSWBFDGBEZTJRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.51, ALogP 4.13, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2C)n(C)n1
InChIKey: DQZSOFAJIHPNNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.54, ALogP 4.43, HBA 8, HBD 2, PSA 111.03, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C)c(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1
InChIKey: GEKJTAPWQNPCAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1
InChIKey: SWUDPXGCVRTYPR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 462.54, ALogP 4.5, HBA 8, HBD 2, PSA 110.51, QED 0.44
Compound (SMILES): Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)c1scc(C)c1Cl
InChIKey: KINKUBRQQSHDKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 481.97, ALogP 5.45, HBA 7, HBD 2, PSA 97.62, QED 0.38
Compound (SMILES): Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)c1cn(C)nc1C
InChIKey: PYSLGWZFRQWTDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)c1ccnn1C
InChIKey: NPDQZXLVCOBLAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)CC(C)C
InChIKey: XAGBWBSHXPZAKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.47, ALogP 4.16, HBA 6, HBD 2, PSA 97.62, QED 0.61
Compound (SMILES): Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)C1CCC1
InChIKey: CFOFCUAQALFPIW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate preincubated for 60 mins followed by ATP addition measured after overnight incubation under dark condition by AlphaScreen assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 405.46, ALogP 3.92, HBA 6, HBD 2, PSA 97.62, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIKey: WFMSTKDUQUETMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 447.52, ALogP 4.73, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: WILKYHMAWJKPAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.86, ALogP 5.52, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: KIBMHVXBZLTFFS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 4.87, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(NCc3ccccc3)n2)cc1
InChIKey: WGBNOTBPEPQFLQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 4.73, HBA 4, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(N3CCCCC3)n2)cc1
InChIKey: LAGYHIIWMHWNJA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 4.11, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C3CCCC3)cs2)cc1
InChIKey: UMRSKZNPJDYHCD-UXHICEINSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.58, ALogP 3.9, HBA 6, HBD 3, PSA 68.62, QED 0.66
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: XIMGKTHOXDOTSY-MOPGFXCFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.43
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1
InChIKey: HLECVOVYAFPDGC-MSOLQXFVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.54, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.4
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3F)cs2)cc1
InChIKey: LWGVRMGYJJYXQR-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.54, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.4
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cc(C(F)(F)F)ccc3F)cs2)cc1
InChIKey: BJIKLEJWYCWXIR-MOPGFXCFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 495.54, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.4
Compound (SMILES): OCC1CCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: CPYIRTLNSVPIRY-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 443.62, ALogP 6.1, HBA 5, HBD 2, PSA 48.39, QED 0.36
Compound (SMILES): OCC1CCCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: JDWOTHRKWPXVAD-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.64, ALogP 6.49, HBA 5, HBD 2, PSA 48.39, QED 0.33
Compound (SMILES): OC1CCCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)C1
InChIKey: CNRBVGMQUDYZPO-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.59, ALogP 5.71, HBA 5, HBD 2, PSA 48.39, QED 0.41
Compound (SMILES): OC1CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)CC1
InChIKey: HCYWXXMJYDZKIG-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.59, ALogP 5.71, HBA 5, HBD 2, PSA 48.39, QED 0.41
Compound (SMILES): OCCC1CCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: IYVMTKPTQPMQMJ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.64, ALogP 6.49, HBA 5, HBD 2, PSA 48.39, QED 0.32
Compound (SMILES): CN1CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)C(CO)C1
InChIKey: SWAMPJYZRSFGGO-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.63, ALogP 4.86, HBA 6, HBD 2, PSA 51.63, QED 0.41
Compound (SMILES): OCC1COCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: FUIQSFKKMFQWDO-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.59, ALogP 4.94, HBA 6, HBD 2, PSA 57.62, QED 0.42
Compound (SMILES): O=S1(=O)CCN(CCc2ccc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2)C(CO)C1
InChIKey: UXUPQSYCCGDSRM-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 512.48, ALogP 4.49, HBA 7, HBD 2, PSA 82.53, QED 0.49
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: CPYIRTLNSVPIRY-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.62, ALogP 6.1, HBA 5, HBD 2, PSA 48.39, QED 0.36
Compound (SMILES): OC[C@@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: CPYIRTLNSVPIRY-VWLOTQADSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 443.62, ALogP 6.1, HBA 5, HBD 2, PSA 48.39, QED 0.36
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: ACZJGLPLAZYYDS-RPBOFIJWSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.62, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.36
Compound (SMILES): OC[C@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: ACZJGLPLAZYYDS-JWQCQUIFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.62, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.36
Compound (SMILES): OC[C@@H]1C[C@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: ACZJGLPLAZYYDS-LOSJGSFVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.62, ALogP 5.07, HBA 6, HBD 3, PSA 68.62, QED 0.36
Compound (SMILES): C[C@]1(O)CCN(CCc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)[C@@H](CO)C1
InChIKey: NAYQKHMTNWTGHH-NAKRPHOHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 473.64, ALogP 5.46, HBA 6, HBD 3, PSA 68.62, QED 0.33
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: SQJKFWCRPARYPY-MOPGFXCFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.43
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: IVDWEBZEFZGECE-UXHICEINSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.47, ALogP 5.61, HBA 6, HBD 3, PSA 68.62, QED 0.38
Compound (SMILES): OC[C@H]1C[C@@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: RCNOZNMHXCFQMD-QZTJIDSGSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.42, ALogP 4.83, HBA 6, HBD 3, PSA 68.62, QED 0.47
Compound (SMILES): OC[C@H]1C[C@@H](O)CN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: GMGHOLUNDWPBND-RTBURBONSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.41
Compound (SMILES): OC[C@H]1C[C@H](O)CN1CCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: RCNOZNMHXCFQMD-MSOLQXFVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 464.42, ALogP 4.83, HBA 6, HBD 3, PSA 68.62, QED 0.47
Compound (SMILES): OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: GMGHOLUNDWPBND-MOPGFXCFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.45, ALogP 5.22, HBA 6, HBD 3, PSA 68.62, QED 0.41
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: MCWJXAIHBPPNSA-OAQYLSRUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.56, ALogP 4.94, HBA 5, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3F)cs2)cc1
InChIKey: MAMJKOKHRZECFG-LJQANCHMSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.55, ALogP 5.08, HBA 5, HBD 2, PSA 48.39, QED 0.57
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: BQPUVTIMJZTEDW-LJQANCHMSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428, ALogP 5.6, HBA 5, HBD 2, PSA 48.39, QED 0.52
Compound (SMILES): Cc1ccccc1-c1csc(Nc2ccc(CCN3CCCC[C@@H]3CO)cc2)n1
InChIKey: ZEBIGVRZJLFCLG-OAQYLSRUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.58, ALogP 5.25, HBA 5, HBD 2, PSA 48.39, QED 0.56
Compound (SMILES): COc1ccccc1-c1csc(Nc2ccc(CCN3CCCC[C@@H]3CO)cc2)n1
InChIKey: QXEJCNASWQRBPC-HXUWFJFHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.58, ALogP 4.95, HBA 6, HBD 2, PSA 57.62, QED 0.54
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIKey: WZQDCTYECFSZIT-LJQANCHMSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.55, ALogP 5.96, HBA 5, HBD 2, PSA 48.39, QED 0.46
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1
InChIKey: HPBREIPMRAWRON-OAQYLSRUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428, ALogP 5.6, HBA 5, HBD 2, PSA 48.39, QED 0.52
Compound (SMILES): OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: VRGFDZRHFXOHFN-OAQYLSRUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428, ALogP 5.6, HBA 5, HBD 2, PSA 48.39, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2csc(Nc3ccc(CCN4CCCC[C@@H]4CO)cc3)n2)cc1
InChIKey: RHUYFGHXPYHQCV-JOCHJYFZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.57, ALogP 4.81, HBA 6, HBD 2, PSA 72.18, QED 0.58
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: CMBJCLHLCIYVRO-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.56, ALogP 3.91, HBA 6, HBD 3, PSA 68.62, QED 0.55
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3F)cs2)cc1
InChIKey: QRSGDELKVVKLLO-MOPGFXCFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.55, ALogP 4.05, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: IIVAMRJXZLTDKR-MOPGFXCFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 444, ALogP 4.57, HBA 6, HBD 3, PSA 68.62, QED 0.5
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(F)c3)cs2)cc1
InChIKey: GDGDNJKYJBXPAM-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.55, ALogP 4.05, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1
InChIKey: VPQJTFCFVWMFKD-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444, ALogP 4.57, HBA 6, HBD 3, PSA 68.62, QED 0.5
Compound (SMILES): Cc1cccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)c1
InChIKey: IBHUFYAAAUYTER-YADHBBJMSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.58, ALogP 4.22, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): COc1cccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)c1
InChIKey: OAMJOAOECFYPCZ-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.58, ALogP 3.92, HBA 7, HBD 3, PSA 77.85, QED 0.49
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: JBIVMEZMEYVJHE-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.45
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: BQGRXROCLPXZRI-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 427.55, ALogP 4.05, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: DGHASZVHKYOGMP-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444, ALogP 4.57, HBA 6, HBD 3, PSA 68.62, QED 0.5
Compound (SMILES): Cc1ccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)cc1
InChIKey: XVUAWKMAHFBSFJ-YADHBBJMSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.58, ALogP 4.22, HBA 6, HBD 3, PSA 68.62, QED 0.53
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)cc1
InChIKey: WEDUOLPYCMDXQH-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.58, ALogP 3.92, HBA 7, HBD 3, PSA 77.85, QED 0.49
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: FTJQNHOHUZLHRN-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.45
Compound (SMILES): CCCCc1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1
InChIKey: LNZAFNKZIXPDLJ-UXHICEINSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.57, ALogP 3.59, HBA 6, HBD 3, PSA 68.62, QED 0.61
Compound (SMILES): CC(C)(C)c1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1
InChIKey: JIMRDYGMQILKSP-MSOLQXFVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.57, ALogP 3.54, HBA 6, HBD 3, PSA 68.62, QED 0.7
Compound (SMILES): O=C1C=CC2C(=C1)Oc1cc(O)ccc1C2c1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1C(=O)O
InChIKey: CPTDFIFLVWEGLY-PFVSQMSBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 968.02, ALogP 3.58, HBA 16, HBD 10, PSA 291.64, QED 0.05