Compounds

Showing 801 through 900 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
801 ALP-UNI-0676e700-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cccc(c5)OCC(=O)N −7.7 ± 0.4 5.6 ± 0.3
802 EDG-MED-ba1ac7b9-7 molecule CC1N(CCO1)C(=O)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.4 5.6 ± 0.3
803 RAL-THA-2d450e86-9 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)F)Cl −7.71 ± 0.10 5.62 ± 0.07
804 MAK-UNK-c749d764-16 molecule CC(N(c1cncc2c1cccc2)C(=O)CC3CCCC(C3O)C(F)F)O −7.7 ± 0.1 5.61 ± 0.10
805 RAL-THA-2d450e86-10 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)F −7.70 ± 0.10 5.61 ± 0.07
806 MAK-UNK-c749d764-3 molecule CC1(CNC1)OCN(c2cncc3c2cccc3)C(=O)CC4CCCC(C4O)C(F)F −7.7 ± 0.1 5.61 ± 0.10
807 ADA-UCB-dc2b944c-16 molecule CC1(C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4)C −7.7 ± 0.3 5.6 ± 0.2
808 PET-UNK-d61f3ea6-2 molecule CC(C)(C)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −7.7 ± 0.3 5.6 ± 0.2
809 MAT-POS-2492181e-5 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 −7.7 ± 0.4 5.6 ± 0.3
810 LON-WEI-5e7d1b3e-51 molecule Cc1c(c(on1)C)CCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −7.7 ± 0.2 5.6 ± 0.1
811 KAD-UNI-cb0f2bbc-14 molecule COC(=O)c1cnc(cn1)Cn2ccc(n2)CNC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.7 ± 0.2 5.6 ± 0.1
812 EDG-MED-ba1ac7b9-10 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCCC5c6cc[nH]n6 −7.69 ± 0.09 5.60 ± 0.07
813 EDG-MED-90036822-24 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(COC5)F −7.7 ± 0.2 5.6 ± 0.2
814 RAL-THA-c11c1343-1 molecule CC(=O)N1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.2 5.6 ± 0.2
815 DAR-DIA-6a508060-5 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4CC5CC(=O)N5)Cl −7.7 ± 0.2 5.6 ± 0.2
816 EDJ-MED-28ec730d-1 molecule COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3 5.6 ± 0.2
817 ED_-GRI-5b13fbe2-45 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(Cc5cn(nn5)CC6CC6)N −7.7 ± 0.3 5.6 ± 0.2
818 EDG-MED-ba1ac7b9-20 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOCC5CC(F)F −7.68 ± 0.08 5.59 ± 0.06
819 ALP-UNI-8d415491-5 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl −7.68 ± 0.07 5.59 ± 0.05
820 MAR-UCB-f313ec4d-2 molecule COc1ccccc1OCCNC(=O)c2cncc3c2cccc3 −7.67 ± 0.10 5.59 ± 0.07
821 JIN-POS-6dc588a4-11 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)F −7.67 ± 0.09 5.59 ± 0.07
822 DAR-DIA-23e5a6a0-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4CC5CC6(CC6)CN5)Cl −7.7 ± 0.3 5.6 ± 0.2
823 ED_-GRI-5b13fbe2-50 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5CC5(C#N)C(=O)O −7.7 ± 0.5 5.6 ± 0.3
824 VLA-UNK-4b5c0188-1 molecule c1ccc2c(c1)cncc2N(CC3CO3)C(=O)C4CCOc5c4cc(cc5)Cl −7.7 ± 0.2 5.6 ± 0.2
825 MAT-POS-fb82b63d-1 molecule c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc4CCN3)Cl −7.66 ± 0.06 5.58 ± 0.05
826 MAT-POS-2905de8c-2 molecule CNC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3 5.6 ± 0.2
827 EDJ-MED-d203f206-35 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@@H](C5)C(=O)NC6=O −7.7 ± 0.4 5.6 ± 0.3
828 NAU-LAT-4ce8bf23-1 molecule CC(=O)NCC(c1cncc2c1cccc2)C(=O)Nc3cccc(c3)Cl −7.7 ± 0.2 5.6 ± 0.2
829 MAT-POS-61f37a1a-14 molecule c1cc2cncc(c2cc1F)N3C(=O)C4(COc5c4cc(cc5)Cl)NC3=O −7.66 ± 0.09 5.58 ± 0.07
830 MAT-POS-932d1078-3 molecule CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4 −7.66 ± 0.05 5.58 ± 0.04
831 DAR-DIA-0f2f46c9-8 molecule CNS(=O)(=O)N1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.1 5.58 ± 0.07
832 EDG-MED-971238d3-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCN −7.7 ± 0.3 5.6 ± 0.2
833 EDJ-MED-fcba3f31-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@H]5CCOC5=O −7.7 ± 0.5 5.6 ± 0.4
834 DAR-DIA-0f2f46c9-9 molecule CNS(=O)(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.1 5.58 ± 0.08
835 VLA-UCB-05e51b3f-14 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cccc(c4)Cl −7.7 ± 0.3 5.6 ± 0.2
836 ALF-EVA-5b152d2f-4 molecule c1ccc2c(c1)cncc2NNC(=O)C3CCOc4c3cc(cc4)Cl −7.6 ± 0.3 5.6 ± 0.3
837 MAT-POS-8d5af1ef-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(=O)Nc4c3cc(cc4)Br −7.64 ± 0.09 5.57 ± 0.07
838 EDG-MED-ba1ac7b9-3 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N(CCO)C5CC5 −7.6 ± 0.5 5.6 ± 0.4
839 EDJ-MED-00143744-2 molecule CNS(=O)(=O)CCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.1 5.56 ± 0.08
840 ED_-GRI-5b13fbe2-51 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5(COC5)COC6CNC6 −7.6 ± 0.4 5.6 ± 0.3
841 MAT-POS-4223bc15-36 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)C(=O)c5cnco5 −7.64 ± 0.07 5.56 ± 0.05
842 WIL-UNI-0732ac76-2 molecule CC(CN(C(c1cncc2c1cccc2)C(=O)Nc3ccccc3)C(=O)c4ccncc4)(c5ccccc5F)C(=O)OC −7.6 ± 0.2 5.6 ± 0.2
843 ED_-GRI-5b13fbe2-12 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCN(CCO)CCOCCO −7.6 ± 0.2 5.6 ± 0.2
844 JAG-UCB-f37eaa14-2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNc5c4cc(cc5)Cl −7.6 ± 0.2 5.6 ± 0.1
845 MAT-POS-e6dd326d-4 molecule CS(=O)(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.63 ± 0.08 5.56 ± 0.06
846 EDJ-MED-37aac4bd-3 molecule COCC1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.2 5.6 ± 0.1
847 PET-UNK-824b5c6a-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC5CC5 −7.6 ± 0.2 5.6 ± 0.2
848 MAT-POS-4223bc15-17 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)C(=O)C5CC5 −7.62 ± 0.07 5.55 ± 0.05
849 EDG-MED-90036822-50 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5c[nH]cn5 −7.6 ± 0.3 5.6 ± 0.2
850 ED_-GRI-5b13fbe2-19 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCOCCNCCOCCO −7.6 ± 0.1 5.6 ± 0.1
851 MAT-POS-78e1d523-3 molecule CO[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.2 5.5 ± 0.1
852 EDJ-MED-2f867453-1 molecule CC1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.62 ± 0.08 5.55 ± 0.06
853 BEN-DND-a7517465-1 molecule Cc1cccc2c1c(cnc2)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −7.6 ± 0.3 5.5 ± 0.2
854 EDJ-MED-d203f206-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5CC(=O)N −7.6 ± 0.4 5.5 ± 0.3
855 DAR-DIA-0d514e7d-2 molecule C[C@@H]1COc2c(cc(cc2OC)Cl)[C@@H]1C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.3 5.5 ± 0.2
856 PET-UNK-b87f07d0-2 molecule C[C@H](CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3)NC(=O)C −7.6 ± 0.4 5.5 ± 0.3
857 PET-UNK-1320d94d-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −7.6 ± 0.2 5.5 ± 0.1
858 LON-WEI-5e7d1b3e-35 molecule Cc1ccc(cc1)CN2CCC(C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C −7.6 ± 0.2 5.5 ± 0.2
859 EDJ-MED-4c7486ba-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cn[nH]c5S(=O)(=O)N −7.60 ± 0.10 5.53 ± 0.07
860 PET-UNK-03fd2068-4 molecule CS(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl −7.6 ± 0.2 5.5 ± 0.1
861 LON-WEI-5e7d1b3e-18 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(cc3OC)OC −7.6 ± 0.3 5.5 ± 0.2
862 ED_-GRI-5b13fbe2-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H](c5[nH]nnn5)N −7.6 ± 0.3 5.5 ± 0.2
863 MIC-UNK-08fa0751-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4C(CO)(F)F)Cl −7.6 ± 0.2 5.5 ± 0.1
864 MAT-POS-fce787c2-2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)Cl −7.59 ± 0.10 5.53 ± 0.07
865 KAD-UNI-8a629cb0-30 molecule C[C@H](C(=O)N1CCC[C@@H](C1)C(=O)N)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.6 ± 0.4 5.5 ± 0.3
866 LON-WEI-4d77710c-35 molecule Cc1ccc(cc1)CN2CCC(C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C −7.6 ± 0.1 5.5 ± 0.1
867 EDG-MED-90036822-36 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(n5ccnc5)F −7.6 ± 0.4 5.5 ± 0.3
868 DAR-DIA-0587064e-27 molecule c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(c(c4OCc5ccc(cc5Cl)F)F)Cl −7.6 ± 0.1 5.5 ± 0.1
869 EDJ-MED-4f704dc9-1 molecule COC1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −7.6 ± 0.1 5.51 ± 0.09
870 LON-WEI-5e7d1b3e-40 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCC3=CCCCC3 −7.6 ± 0.2 5.5 ± 0.2
871 MIC-UNK-cdc2493e-7 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CCc5ccccc5C4 −7.6 ± 0.3 5.5 ± 0.2
872 PET-UNK-7a31b064-2 molecule CCN1C[C@H](C(=O)N(C1=O)c2cncc3c2cccc3)c4cccc(c4)Cl −7.6 ± 0.2 5.5 ± 0.1
873 ADA-UCB-dc2b944c-9 molecule c1ccc2c(c1)cnc(c2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)Br −7.6 ± 0.3 5.5 ± 0.2
874 MAT-POS-4223bc15-22 molecule COC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −7.56 ± 0.09 5.50 ± 0.07
875 MAK-UNK-c749d764-25 molecule COC(=O)N(c1cncc2c1cccc2)C(=O)CC3CCCC(C3O)C(F)F −7.6 ± 0.2 5.5 ± 0.1
876 MAK-UNK-c749d764-4 molecule CSC1CCCC(C1O)CC(=O)Nc2cncc3c2cccc3 −7.5 ± 0.2 5.5 ± 0.2
877 MAT-POS-e6dd326d-8 molecule C=CC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.55 ± 0.08 5.50 ± 0.06
878 MAT-POS-4223bc15-31 molecule Cn1ncc(n1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl −7.54 ± 0.05 5.50 ± 0.04
879 EDJ-MED-28ec730d-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCc5c[nH]nc5 −7.5 ± 0.4 5.5 ± 0.3
880 ALP-UNI-3496895b-5 molecule CC1CN(CCC1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −7.5 ± 0.2 5.5 ± 0.2
881 MIC-UNK-91acba05-4 molecule c1ccc2c(c1)cncc2NC(=O)C3CCCc4c3cc(cc4)Cl −7.5 ± 0.2 5.5 ± 0.2
882 PET-UNK-acd70dee-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5=NCCO5 −7.53 ± 0.09 5.49 ± 0.06
883 JOH-UNI-f51e3bbc-4 molecule COc1c(c2ccccc2cn1)NC(=O)C3CCOc4c3cc(cc4)Cl −7.5 ± 0.3 5.5 ± 0.2
884 BEN-DND-c852c98b-6 molecule c1cc2cncc(c2cc1OC(F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −7.5 ± 0.2 5.5 ± 0.2
885 MIC-UNK-d854bf4c-4 molecule CC(=O)N1CCC2(CC1)CCN(C(=O)C2c3ccc(c(c3)Cl)Cl)c4cncc5c4cccc5 −7.5 ± 0.2 5.5 ± 0.2
886 DAR-DIA-23e5a6a0-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4CC5CC6(N5)COC6)Cl −7.5 ± 0.3 5.5 ± 0.2
887 MIC-UNK-b9827f26-4 molecule COc1ccc(cc1N2CCN(CC2=O)C(=O)c3cncc4c3cccc4)Cl −7.5 ± 0.1 5.5 ± 0.1
888 BEN-DND-c852c98b-3 molecule CC(C)(c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl)O −7.5 ± 0.4 5.5 ± 0.3
889 MIC-UNK-d854bf4c-2 molecule CC(=O)N1CCC2(CC1)CN(C(=O)C2c3ccc(c(c3)Cl)Cl)c4cncc5c4cccc5 −7.5 ± 0.2 5.5 ± 0.1
890 ED_-GRI-5b13fbe2-30 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCNCCO −7.5 ± 0.4 5.5 ± 0.3
891 RAL-THA-8416115c-6 molecule c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5ccn[nH]5 −7.52 ± 0.07 5.48 ± 0.05
892 RAL-THA-8416115c-5 molecule c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5 −7.52 ± 0.06 5.48 ± 0.05
893 DAR-DIA-56cf811e-5 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F −7.5 ± 0.2 5.5 ± 0.1
894 CHO-MSK-a31cca77-4 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ncon5 −7.5 ± 0.4 5.5 ± 0.3
895 ERI-UCB-d6de1f3c-7 molecule CC1CN(CC(=O)N1c2cccc(c2)Cl)C(=O)c3cncc4c3cccc4 −7.5 ± 0.2 5.5 ± 0.2
896 EDG-MED-4c68219f-14 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O[C@H]5C[C@H](NC5)CO −7.5 ± 0.4 5.5 ± 0.3
897 ALP-UNI-3735e77e-1 molecule c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(c(c4)Cl)Cl −7.51 ± 0.09 5.47 ± 0.07
898 ALP-UNI-44c99a80-2 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −7.5 ± 0.3 5.5 ± 0.2
899 ROB-UNI-7b37d95b-1 molecule C[C@H]1CNc2cc(c(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)F)F −7.50 ± 0.06 5.47 ± 0.05
900 EDJ-MED-7320d5d2-1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 −7.5 ± 0.3 5.5 ± 0.2
Last updated 2021-06-04T18:13:56.580002+00:00
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