Compounds

Showing 1801 through 1900 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
1801 EDJ-MED-1981ceba-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCOCC5 −6.0 ± 0.2 4.4 ± 0.1
1802 MAT-POS-24589f88-10 molecule Cn1cc(n2c1c(cn2)C#N)CNCC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.03 ± 0.06 4.39 ± 0.05
1803 RAL-THA-b9d6aec1-3 molecule c1cc2cncc(c2cc1S(=O)(=O)N)NC(=O)C3CCOc4c3cc(cc4)Cl −6.0 ± 0.2 4.4 ± 0.2
1804 JOH-UNI-6fede743-3 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −6.0 ± 0.3 4.4 ± 0.2
1805 DAR-DIA-5ff57136-16 molecule CC(C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −6.0 ± 0.2 4.4 ± 0.2
1806 ALF-EVA-b701bd13-2 molecule CC(=O)Nc1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl −6.0 ± 0.2 4.4 ± 0.1
1807 ALP-POS-a0a4abd7-9 molecule Cc1cc(c[nH]c1=O)CCN(c2cncc3c2cccc3)C(=O)C4CCOc5c4ccc(c5)Cl −6.0 ± 0.1 4.39 ± 0.09
1808 VLA-UNK-70dd90ef-3 molecule c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)c5cc(ccc5NC4=O)Cl −6.0 ± 0.3 4.4 ± 0.2
1809 ALP-UNI-8e43a71e-3 molecule CC(=O)N1CC2CC1CN2C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.0 ± 0.1 4.38 ± 0.08
1810 EDJ-MED-6864a934-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c[nH]n6c5ncc6 −6.0 ± 0.3 4.4 ± 0.2
1811 EDJ-MED-f893e2a1-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNCc5ccn[nH]5 −6.0 ± 0.2 4.4 ± 0.1
1812 ALF-EVA-650655fc-6 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCOCC3)c4cc(cc(c4)Cl)OC5CC(=O)N5 −6.01 ± 0.07 4.38 ± 0.05
1813 MAT-POS-24589f88-4 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNCc5cn(nn5)CC6CCCO6 −6.01 ± 0.08 4.38 ± 0.06
1814 ALP-POS-f1807566-3 molecule COC1(CNC(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.2 4.4 ± 0.1
1815 MIC-UNK-37660950-3 molecule CS(=O)(=O)N1CCCC(C1)CNc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl −6.0 ± 0.2 4.4 ± 0.1
1816 KAD-UNI-b13decd3-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNCc5ccc(cc5)S(=O)(=O)N −6.0 ± 0.2 4.4 ± 0.1
1817 RYA-UNI-6d7114fd-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)Cl)Cl −6.0 ± 0.3 4.4 ± 0.2
1818 ERI-UCB-b3e6b0c2-16 molecule COCCOc1ccc2c(c1)cncc2NC(=O)[C@@H]3CNc4c3cc(cc4)Cl −6.0 ± 0.1 4.37 ± 0.08
1819 VLA-UCB-50c39ae8-10 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 −6.0 ± 0.7 4.4 ± 0.5
1820 RAL-THA-05e671eb-5 molecule Cc1ccc2c(c1)C(CCO2)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.3 4.4 ± 0.2
1821 JOH-UNI-3fc3434e-9 molecule CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl −6.0 ± 0.5 4.4 ± 0.4
1822 KAD-UNI-8a629cb0-48 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC(C5)n6cncn6 −6.0 ± 0.2 4.4 ± 0.2
1823 ERI-UCB-b3e6b0c2-2 molecule c1cc2cncc(c2cc1CN)NC(=O)[C@@H]3CNc4c3cc(cc4)Cl −6.0 ± 0.2 4.4 ± 0.2
1824 ED_-GRI-5b13fbe2-47 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(C(=O)O)F −6.0 ± 0.3 4.4 ± 0.2
1825 ED_-GRI-5b13fbe2-73 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5(CC5)c6[nH]nnn6 −6.0 ± 0.5 4.4 ± 0.4
1826 PET-UNK-9b23ef84-1 molecule CC(=O)N1Cc2cc(c(cc2[C@@](C1)(C(=O)Nc3cncc4c3cccc4)OC)Cl)F −6.0 ± 0.2 4.4 ± 0.2
1827 MAT-POS-24589f88-15 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNCc5ccc(cc5)N6CCNC(=O)C6 −5.99 ± 0.06 4.36 ± 0.04
1828 PET-UNK-03fd2068-3 molecule CS(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −6.0 ± 0.2 4.4 ± 0.1
1829 EDG-MED-ba1ac7b9-16 molecule Cn1cncc1CN(C2CC2)C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.99 ± 0.06 4.36 ± 0.04
1830 DAR-DIA-ecdbc7dd-7 molecule CN1CCN(CC1)CC2(CCNc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.99 ± 0.08 4.36 ± 0.06
1831 VLA-MRT-8c78ee15-4 molecule c1ccc2c(c1)cncc2N3C(=O)[C@]4(CN(Cc5c4cc(cc5)Cl)CC(=O)N)NC3=O −6.0 ± 0.4 4.4 ± 0.3
1832 RAL-THA-05e671eb-2 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)Cl)Cl −6.0 ± 0.4 4.4 ± 0.3
1833 MAT-POS-c7771779-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CC(=O)Nc4c3cc(cc4)Cl)O −5.98 ± 0.09 4.36 ± 0.06
1834 VLA-UNK-c65c1026-4 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CNc5c4cc(cc5)Cl)CNC3=O −6.0 ± 0.3 4.4 ± 0.2
1835 EDJ-MED-7587a9ee-4 molecule CS(=O)(=O)N1Cc2ccc(cc2C3(C1)C(=O)N(CCO3)c4cncc5c4cccc5)Cl −6.0 ± 0.1 4.35 ± 0.09
1836 PET-UNK-b87f07d0-3 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CCCNC(=O)C(F)(F)F −6.0 ± 0.4 4.4 ± 0.3
1837 MAT-POS-8a69d52e-3 molecule C[C@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −5.97 ± 0.10 4.35 ± 0.07
1838 MAT-POS-4223bc15-27 molecule CC(C)(CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl)O −6.0 ± 0.1 4.35 ± 0.09
1839 ERI-UCB-b3e6b0c2-9 molecule CN1C[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cc(cc4)OCCOC −6.0 ± 0.2 4.4 ± 0.1
1840 MAT-POS-fce787c2-11 molecule c1ccc2c(c1)cncc2NC(=O)C(CO)c3ccc(c(c3)Cl)Cl −5.97 ± 0.08 4.35 ± 0.06
1841 JOH-UNI-3fc3434e-1 molecule C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −6.0 ± 0.4 4.3 ± 0.3
1842 DAR-DIA-0d514e7d-25 molecule C[C@H]1COc2c(cc(cc2OC)Cl)[C@]1(C)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.3 4.3 ± 0.2
1843 EDJ-MED-ba7e64f2-2 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −6.0 ± 0.4 4.3 ± 0.3
1844 ERI-UCB-8d4e5055-6 molecule c1cc2c(cc1CN3CC4(C3)CNC4)cncc2NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl −6.0 ± 0.2 4.3 ± 0.2
1845 ED_-GRI-5b13fbe2-75 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCOCCn5cc(cn5)NC6CC6 −6.0 ± 0.3 4.3 ± 0.3
1846 ALP-UNI-76695c4f-6 molecule CC(=O)N1CC2CC1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.0 ± 0.3 4.3 ± 0.2
1847 EDJ-MED-40433386-10 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CC5)CN −6.0 ± 0.3 4.3 ± 0.2
1848 FRA-DIA-6238d354-1 molecule CO[C@]1(CN(Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −6.0 ± 0.2 4.3 ± 0.1
1849 MAT-POS-64942dd0-3 molecule CS(=O)(=O)N1Cc2cc(c(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl)F −6.0 ± 0.2 4.3 ± 0.1
1850 EDJ-MED-827e7cb4-1 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CNC(=O)c4c3cc(cc4)Cl −6.0 ± 0.2 4.3 ± 0.1
1851 EDG-MED-90036822-73 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5C6N5CCC6 −6.0 ± 0.3 4.3 ± 0.2
1852 EDJ-MED-139368ae-3 molecule COC1CN(C1)S(=O)(=O)N2Cc3ccccc3C(C2)C(=O)Nc4cncc5c4cccc5 −6.0 ± 0.2 4.3 ± 0.1
1853 PET-UNK-9b23ef84-3 molecule CC(=O)N1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)F −6.0 ± 0.3 4.3 ± 0.2
1854 EDG-MED-90036822-42 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5CC(C5)N6CC(C6)O −6.0 ± 0.3 4.3 ± 0.2
1855 MIC-UNK-d854bf4c-5 molecule CS(=O)(=O)N1CCC2(CC1)CN(C(=O)C2c3cccc(c3)Cl)c4cncc5c4cccc5 −5.95 ± 0.10 4.33 ± 0.07
1856 VLA-UNK-5b0345c3-2 molecule c1ccc(cc1)COC(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −5.9 ± 0.2 4.3 ± 0.1
1857 MIC-UNK-ea4eb352-10 molecule COC1(CN(Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.2 4.3 ± 0.1
1858 EDJ-MED-e4b030d8-12 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3Cc4cc(ccc4OC3)Cl −5.94 ± 0.09 4.33 ± 0.07
1859 ALP-UNI-dbbfd3db-14 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CNC(=O)c5ccc(cc5)C#N −5.9 ± 0.2 4.3 ± 0.2
1860 PET-UNK-3bb57da2-1 molecule CS(=O)(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.5 4.3 ± 0.4
1861 ED_-GRI-5b13fbe2-65 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCOCCN5CCNCC5 −5.9 ± 0.2 4.3 ± 0.1
1862 MAT-POS-43c25e9b-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4)Cl −5.9 ± 0.3 4.3 ± 0.3
1863 MIC-UNK-a28eba03-1 molecule CC1(CN(CCN1C)C(=O)Cc2cncc3c2cccc3)C −5.9 ± 0.5 4.3 ± 0.4
1864 VLA-UCB-34f3ed0c-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5c[nH]c(=O)o5 −5.9 ± 0.6 4.3 ± 0.4
1865 ALP-UNI-dbbfd3db-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5ccc(cc5)n6cnnn6 −5.93 ± 0.08 4.32 ± 0.06
1866 ALP-UNI-dbbfd3db-6 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5CCC(O5)C(=O)N6CCCC6 −5.9 ± 0.2 4.3 ± 0.1
1867 EDG-MED-971238d3-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)O −5.9 ± 0.3 4.3 ± 0.2
1868 MAR-UCB-6ab2ec87-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNc4c3cc(cc4)Cl −5.9 ± 0.3 4.3 ± 0.2
1869 EDJ-MED-fcba3f31-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC5(COC5)CO −5.9 ± 0.6 4.3 ± 0.4
1870 DAR-DIA-0587064e-22 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCc5ccccc5Cl)Cl −5.9 ± 0.2 4.3 ± 0.2
1871 MIC-UNK-ddc6ad53-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)OCC(F)(F)F −5.9 ± 0.2 4.3 ± 0.2
1872 EDJ-MED-ee07cf00-9 molecule c1ccc(cc1)c2nnn(n2)CC(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.93 ± 0.09 4.32 ± 0.07
1873 EDJ-MED-fcba3f31-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H](CF)O −5.9 ± 0.3 4.3 ± 0.2
1874 DAR-DIA-0587064e-9 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(c(c(c3)Cl)F)OCc4ccc(cc4Cl)F −5.93 ± 0.08 4.32 ± 0.06
1875 MAT-POS-5369c344-4 molecule CCCOc1cc(cc2c1OCCC2C(=O)Nc3cncc4c3cccc4)Cl −5.9 ± 0.2 4.3 ± 0.1
1876 EDG-MED-90036822-35 molecule c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)NC(=O)C(F)[C@H]5C[C@H](C5)N)cc1 −5.9 ± 0.4 4.3 ± 0.3
1877 EDG-MED-10fcb19e-4 molecule CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)O −5.9 ± 0.2 4.3 ± 0.2
1878 EDJ-MED-015fb6b4-3 molecule CNC(=O)CN1CC(c2cc(c(cc2C1=O)F)Cl)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.3 4.3 ± 0.2
1879 RAL-THA-eb6cb89c-2 molecule c1ccc2c(c1)cncc2NC(=O)C34CCC(O3)c5c4cc(cc5)Cl −5.9 ± 0.2 4.3 ± 0.1
1880 ALF-EVA-0b412456-2 molecule COc1ccc2cncc(c2c1)NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 −5.91 ± 0.06 4.30 ± 0.04
1881 JOH-UNI-3fc3434e-6 molecule c1ccc2c(c1)cncc2NC(=O)C(CC#N)c3cccc(c3)Cl −5.9 ± 0.4 4.3 ± 0.3
1882 JOH-UNI-3fc3434e-8 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N −5.9 ± 0.6 4.3 ± 0.4
1883 KAD-UNI-8a629cb0-40 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5cc(c(=O)[nH]c5=O)Cl −5.9 ± 0.5 4.3 ± 0.4
1884 PET-UNK-bcc8fd08-5 molecule [2H]C([2H])([2H])O[C@]1(CN(Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −5.9 ± 0.2 4.3 ± 0.2
1885 PET-UNK-162c14b2-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)CC#N −5.9 ± 0.2 4.3 ± 0.1
1886 MIC-UNK-6e9f8a43-1 molecule CSC1(CN(Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.90 ± 0.09 4.30 ± 0.06
1887 MAT-POS-f9802937-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl −5.90 ± 0.10 4.30 ± 0.07
1888 JOH-UNI-ee5ed7c8-8 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N −5.9 ± 0.5 4.3 ± 0.4
1889 PET-UNK-1b92fa34-5 molecule CO[C@]1(CS(=O)(=O)Cc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.3 4.3 ± 0.2
1890 KAD-UNI-8a629cb0-28 molecule Cc1ccnc2n1nc(n2)C(=O)NCC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.9 ± 0.4 4.3 ± 0.3
1891 EDJ-MED-cf877e1d-1 molecule CN(C)S(=O)(=O)N1Cc2cc(c(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl)F −5.9 ± 0.2 4.3 ± 0.2
1892 KAD-UNI-877d7bed-5 molecule CS(=O)(=O)c1ccc(cn1)C(=O)COc2cc(cc3c2OCCC3C(=O)Nc4cncc5c4cccc5)Cl −5.9 ± 0.1 4.29 ± 0.09
1893 LAU-MED-88a3970a-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCCO)Cl −5.9 ± 0.1 4.29 ± 0.10
1894 EDG-MED-4c68219f-13 molecule CN(C)CCCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.6 4.3 ± 0.5
1895 PET-UNK-03fd2068-6 molecule CS(=O)(=O)N1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl)F −5.9 ± 0.2 4.3 ± 0.1
1896 MAR-UCB-f313ec4d-3 molecule COc1ccccc1OCCC(=O)Nc2cncc3c2cccc3 −5.88 ± 0.10 4.28 ± 0.07
1897 JOH-UNI-3fc3434e-7 molecule CN(c1cncc2c1cccc2)C(=O)C(CC#N)c3cccc(c3)Cl −5.9 ± 0.5 4.3 ± 0.4
1898 PET-UNK-8c422e11-3 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OC(F)F −5.9 ± 0.2 4.3 ± 0.1
1899 RAL-THA-2d450e86-34 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccncc3Cl −5.88 ± 0.10 4.28 ± 0.07
1900 EDJ-MED-670ad2ee-12 molecule C[C@@]1(CN(Cc2c1cc(c(c2)Cl)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −5.9 ± 0.3 4.3 ± 0.2
Last updated 2021-06-04T18:13:56.580002+00:00
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