Compounds

Showing 701 through 800 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
701 ALP-UNI-0676e700-21 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cc5)OCC(=O)N −7.9 ± 0.4 5.7 ± 0.3
702 ADA-UCB-dc2b944c-3 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cc(ccc4O)Cl −7.9 ± 0.4 5.7 ± 0.3
703 DAR-DIA-5d6f1b43-10 molecule c1ccc2c(c1)cncc2N3CCC4(CCCCC4)N(C3=O)c5cccc(c5)Cl −7.9 ± 0.3 5.7 ± 0.2
704 RAL-THA-2d450e86-26 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F −7.87 ± 0.10 5.73 ± 0.07
705 DAR-DIA-0d514e7d-27 molecule C[C@@]1(c2cc(cc(c2OCC1(C)C)OC)Cl)C(=O)Nc3cncc4c3cccc4 −7.9 ± 0.3 5.7 ± 0.3
706 PET-UNK-12d8d43f-2 molecule COC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −7.9 ± 0.3 5.7 ± 0.2
707 MAT-POS-61f37a1a-12 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC#N −7.86 ± 0.06 5.73 ± 0.05
708 MAK-UNK-83e0a0b4-1 molecule CCCCc1ccc2c(c1)C(CCO2)C(=O)N(CCNC3CNC3)c4cncc5c4ccc(c5)CN6CCNCC6 −7.9 ± 0.3 5.7 ± 0.2
709 ALP-POS-477dc5b7-5 molecule c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCOc5c4cc(cc5)Cl −7.86 ± 0.09 5.73 ± 0.07
710 MIC-UNK-cdc2493e-19 molecule CC(C)CCCN(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.9 ± 0.4 5.7 ± 0.3
711 ADA-UCB-dc2b944c-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)F −7.9 ± 0.2 5.7 ± 0.2
712 EDJ-MED-9e38fd34-4 molecule CC1(c2cc(c(cc2NC1=O)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −7.9 ± 0.3 5.7 ± 0.2
713 EDJ-MED-6864a934-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc6c(nc5)n[nH]n6 −7.9 ± 0.4 5.7 ± 0.3
714 RAL-THA-8416115c-12 molecule c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[nH]nnn5 −7.9 ± 0.2 5.7 ± 0.2
715 KAD-UNI-877d7bed-10 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCCC(=O)N5CCOCC5)Cl −7.9 ± 0.1 5.72 ± 0.09
716 RAL-THA-2d450e86-12 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N −7.85 ± 0.10 5.72 ± 0.07
717 VLA-UNK-ba665ac8-1 molecule c1ccc2c(c1)cncc2N3C(=O)CN[C@@]4(C3=O)CCOc5c4cc(cc5)Cl −7.8 ± 0.2 5.7 ± 0.1
718 EDJ-MED-ee07cf00-11 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)C4CCC(O4)C(=O)N5CCCC5 −7.8 ± 0.2 5.7 ± 0.1
719 EDG-MED-971238d3-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O −7.84 ± 0.09 5.71 ± 0.07
720 ALP-POS-d3acb8cc-2 molecule C[C@@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.2 5.7 ± 0.1
721 MAT-POS-4223bc15-1 molecule CNS(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −7.84 ± 0.06 5.71 ± 0.04
722 ALP-UNI-0676e700-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCNC(=O)C5CCCO5 −7.8 ± 0.3 5.7 ± 0.2
723 EDG-MED-90036822-29 molecule C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −7.8 ± 0.3 5.7 ± 0.2
724 LEE-CAM-7ab9b158-4 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)COCC5CN6CC(O5)CCC6=O −7.8 ± 0.3 5.7 ± 0.2
725 ERI-UCB-d6de1f3c-6 molecule c1ccc2c(c1)cncc2C(=O)N3CC(N(C(=O)C3)c4cccc(c4)Cl)CN5CCCCC5 −7.8 ± 0.2 5.7 ± 0.2
726 MAK-UNK-c749d764-19 molecule c1ccc2c(c1)cncc2N(CN)C(=O)CC3CCCC(C3O)C(F)F −7.8 ± 0.2 5.7 ± 0.1
727 MIC-UNK-89b52b17-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4CN5[C@@H]3CCCS5(=O)=O)Cl −7.8 ± 0.3 5.7 ± 0.2
728 LAU-MED-88a3970a-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCCCO)Cl −7.8 ± 0.2 5.7 ± 0.1
729 ALP-POS-e0fe77e5-13 molecule c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl −7.83 ± 0.10 5.70 ± 0.07
730 MAT-POS-fce787c2-3 molecule CC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 −7.83 ± 0.07 5.70 ± 0.05
731 EDJ-MED-15e90dfc-7 molecule CS(=O)(=O)CCNCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.3 5.7 ± 0.2
732 MIC-UNK-bcd487e9-8 molecule c1ccc2c(c1)cncc2NC(=O)N(Cc3[nH]ncn3)c4cccc(c4)Cl −7.8 ± 0.2 5.7 ± 0.2
733 EDJ-MED-6d9ff7d0-10 molecule CS(=O)(=O)CCCN[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.1 5.7 ± 0.1
734 DAR-DIA-0587064e-13 molecule CCCOc1cc(cc2c1NCCC2C(=O)Nc3cncc4c3cccc4)Cl −7.8 ± 0.1 5.70 ± 0.08
735 RAL-THA-4aa06b95-7 molecule COCCN1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.82 ± 0.06 5.70 ± 0.04
736 MAT-POS-5369c344-3 molecule c1ccc(cc1)COc2cc(cc3c2OCCC3C(=O)Nc4cncc5c4cccc5)Cl −7.81 ± 0.08 5.69 ± 0.06
737 BEN-DND-a7517465-2 molecule c1cc2cncc(c2c(c1)O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −7.8 ± 0.3 5.7 ± 0.2
738 PET-UNK-c9c1e0d8-3 molecule c1ccc2c(c1)cncc2N3CCCC(C3=O)c4cccc(c4)Cl −7.81 ± 0.07 5.69 ± 0.05
739 EDG-MED-ba1ac7b9-11 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCCC5c6c[nH]nc6 −7.81 ± 0.09 5.69 ± 0.07
740 MAT-POS-8a69d52e-1 molecule CC1CC(c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.6 5.7 ± 0.5
741 NAU-LAT-2fed8305-1 molecule CC(C)(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.8 ± 0.5 5.7 ± 0.3
742 LON-WEI-5e7d1b3e-42 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CCCc4c3cccc4 −7.8 ± 0.2 5.7 ± 0.2
743 RAL-THA-065e0743-2 molecule Cc1c(c2ccccc2cn1)NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 −7.8 ± 0.5 5.7 ± 0.3
744 PET-UNK-c9c1e0d8-4 molecule c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl −7.81 ± 0.09 5.69 ± 0.06
745 BEN-DND-f2e727cd-2 molecule c1ccc2c(c1)cncc2NC(=O)N3CCNc4c3cc(cc4)Cl −7.8 ± 0.2 5.7 ± 0.1
746 ERI-UCB-b3e6b0c2-7 molecule COCCOc1ccc2cncc(c2c1)NC(=O)[C@@H]3COc4c3cc(cc4)Cl −7.8 ± 0.3 5.7 ± 0.2
747 MAT-POS-4223bc15-3 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 −7.80 ± 0.05 5.68 ± 0.04
748 EDJ-MED-15e90dfc-3 molecule COCCNCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.1 5.7 ± 0.1
749 VLA-UNK-5b0345c3-1 molecule COc1cccc2c1cc([nH]2)C(=O)N3Cc4ccc(cc4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl −7.8 ± 0.2 5.7 ± 0.1
750 KAD-UNI-cb0f2bbc-21 molecule Cn1cc(n2c1c(cn2)C#N)CNC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.8 ± 0.2 5.7 ± 0.1
751 EDJ-MED-e4b030d8-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5COC5)Cl −7.8 ± 0.4 5.7 ± 0.3
752 DAR-DIA-b4e9dd8d-6 molecule COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)C3COc4c3cc(cc4)Cl −7.8 ± 0.2 5.7 ± 0.1
753 ADA-UCB-dc2b944c-2 molecule COc1ccc(cc1N(CCC2CCCCC2)C(=O)Nc3cncc4c3cccc4)Cl −7.8 ± 0.2 5.7 ± 0.2
754 MAT-POS-3b97339c-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CCSC5)O −7.8 ± 0.1 5.68 ± 0.07
755 EDG-MED-90036822-9 molecule CNCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.2 5.7 ± 0.1
756 MAK-UNK-c749d764-18 molecule CC(C)SCN(c1cncc2c1cccc2)C(=O)CC3CCCC(C3O)C(F)F −7.8 ± 0.2 5.7 ± 0.1
757 BEN-DND-c852c98b-5 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl −7.79 ± 0.09 5.68 ± 0.07
758 MAK-UNK-ffc90da7-6 molecule CC(CNCCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.8 ± 0.2 5.7 ± 0.1
759 DAR-DIA-ecdbc7dd-8 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCNc4c3cc(cc4)Cl)CN5CCCC5 −7.8 ± 0.1 5.67 ± 0.10
760 EDJ-MED-4c7486ba-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@]5(CCSC5)O −7.79 ± 0.10 5.67 ± 0.07
761 MIC-UNK-5a93dd5f-5 molecule CC(=O)NC1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.2 5.7 ± 0.1
762 VLA-UCB-34f3ed0c-21 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCC5CC(=O)NC5 −7.8 ± 0.2 5.7 ± 0.1
763 ALF-EVA-5b152d2f-8 molecule c1cc2c(cc1CC3CC3)cncc2NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl −7.8 ± 0.5 5.7 ± 0.3
764 LON-WEI-5e7d1b3e-17 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl −7.8 ± 0.2 5.7 ± 0.2
765 NAU-LAT-a5c7d7cb-4 molecule c1ccc2c(c1)cncc2CC(=O)N(Cc3ccsc3)c4cccc(c4)Cl −7.8 ± 0.3 5.7 ± 0.2
766 MAT-POS-de59a476-2 molecule COC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 −7.78 ± 0.09 5.67 ± 0.07
767 PET-UNK-9b23ef84-10 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(c(c4)F)Cl)c5ncno5 −7.8 ± 0.3 5.7 ± 0.2
768 DAR-DIA-0f2f46c9-13 molecule CN(C)S(=O)(=O)N1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.78 ± 0.09 5.66 ± 0.07
769 VLA-UNK-70dd90ef-2 molecule c1ccc2c(c1)cncc2N3C(=O)C4(c5cc(ccc5NC4=O)Cl)NC3=O −7.8 ± 0.2 5.7 ± 0.1
770 MAT-POS-78e1d523-4 molecule CO[C@@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.2 5.7 ± 0.1
771 FRA-DIA-0fa076fe-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cccc4Cl −7.8 ± 0.5 5.7 ± 0.3
772 ALP-POS-fe871b40-10 molecule c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(c(c4)F)Cl −7.8 ± 0.2 5.7 ± 0.2
773 PET-UNK-bb7ffe78-3 molecule CCCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −7.77 ± 0.09 5.66 ± 0.06
774 DAR-DIA-23e5a6a0-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4CC5CC6(N5)CCC6)Cl −7.8 ± 0.2 5.7 ± 0.2
775 VLA-UNK-70dd90ef-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CNc5c4cc(cc5)Cl)NC3=O −7.8 ± 0.1 5.66 ± 0.08
776 MAK-UNK-8be7dca9-9 molecule c1cc2c(cc1C(=O)O)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl −7.8 ± 0.2 5.7 ± 0.2
777 MAR-UCB-6ab2ec87-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4O)Cl −7.8 ± 0.3 5.7 ± 0.2
778 MIC-UNK-bcd487e9-6 molecule c1ccc2c(c1)cncc2NC(=O)N(CC3CCCS3(=O)=O)c4cccc(c4)Cl −7.8 ± 0.3 5.7 ± 0.2
779 NIR-THE-3fc2bec4-1 molecule CO[C@]1(CCNc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.1 5.66 ± 0.08
780 VLA-UNK-5c5a631c-1 molecule c1ccc2c(c1)cncc2N(CCC(O)S(=O)(=O)O)C(=O)C3CCOc4c3cc(cc4)Cl −7.76 ± 0.07 5.66 ± 0.05
781 DAR-DIA-0cde14eb-57 molecule CC(c1cccc(c1)C2(CC2)F)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.2 5.7 ± 0.2
782 MIC-UNK-5a93dd5f-10 molecule CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.3 5.7 ± 0.2
783 EDJ-MED-ee07cf00-15 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cc4ccc(cc4)n5cnnn5 −7.76 ± 0.09 5.65 ± 0.06
784 MIC-UNK-67d4a29a-2 molecule CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl −7.8 ± 0.3 5.7 ± 0.2
785 MIC-UNK-5a93dd5f-2 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CC5CCCCC5C4 −7.8 ± 0.2 5.6 ± 0.1
786 MIC-UNK-cdc2493e-1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCC3)c4cccc(c4)Cl −7.7 ± 0.4 5.6 ± 0.3
787 ERI-UCB-ce40166b-12 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)Oc4cccnc4)C#N −7.7 ± 0.2 5.6 ± 0.1
788 ALP-POS-5bb456a5-9 molecule CCNC(=O)CN1CCN(CC1)C(=O)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.3 5.6 ± 0.2
789 VLA-UNK-3a43cd95-4 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)COc5c4cc(c(c5)F)Cl −7.7 ± 0.1 5.6 ± 0.1
790 LON-WEI-5e7d1b3e-7 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCCN3CCc4ccccc4C3 −7.7 ± 0.3 5.6 ± 0.2
791 LON-WEI-4d77710c-27 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CCCCCC3 −7.7 ± 0.2 5.6 ± 0.2
792 PET-UNK-bb7ffe78-1 molecule CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −7.74 ± 0.09 5.64 ± 0.06
793 EDJ-MED-1981ceba-5 molecule CN1CCN(CC1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl −7.7 ± 0.3 5.6 ± 0.2
794 KAD-UNI-cb0f2bbc-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNCc5ccc(cc5)N6CCNC(=O)C6 −7.7 ± 0.1 5.63 ± 0.08
795 EDJ-MED-15e90dfc-6 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNCC5CCC(=O)N5 −7.7 ± 0.1 5.63 ± 0.08
796 DAR-DIA-53551c05-11 molecule c1ccc2c(c1)cncc2CN3c4cc(ccc4C(=O)C3=O)c5cc(cc(c5)Cl)OC6CC(=O)N6 −7.7 ± 0.2 5.6 ± 0.2
797 JIN-POS-6dc588a4-13 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F −7.73 ± 0.09 5.63 ± 0.07
798 DAR-DIA-ecdbc7dd-15 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCNc4c3cc(cc4)Cl)CN −7.7 ± 0.3 5.6 ± 0.2
799 DAR-DIA-0587064e-17 molecule COCCOc1cc(cc2c1OCCC2C(=O)Nc3cncc4c3cccc4)Cl −7.7 ± 0.2 5.6 ± 0.1
800 RAL-THA-4aa06b95-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)C(=O)N −7.72 ± 0.09 5.62 ± 0.07
Last updated 2021-06-04T18:13:56.580002+00:00
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