Compounds

Showing 1901 through 2000 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
1901 RAL-THA-58fba2bc-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)O −5.87 ± 0.07 4.28 ± 0.05
1902 EDJ-MED-670ad2ee-8 molecule CN(C)S(=O)(=O)N1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −5.9 ± 0.1 4.3 ± 0.1
1903 ALP-POS-67d5babe-5 molecule CN(CC1CCS(=O)(=O)C1)C(=O)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.9 ± 0.3 4.3 ± 0.2
1904 ALF-EVA-82cf4849-3 molecule c1cc2cncc(c2cc1Cl)NC(=O)C3(CCCOc4c3cc(cc4)Cl)O −5.9 ± 0.1 4.3 ± 0.1
1905 BEN-DND-d1eb1f41-14 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(Cc3ccc(c(c3)Cl)Cl)C(F)(F)F −5.9 ± 0.2 4.3 ± 0.1
1906 LON-WEI-4d77710c-57 molecule CC(C)OCCCN(Cc1ccco1)C(=O)Nc2cn(c(=O)c3c2cccc3)C −5.9 ± 0.2 4.3 ± 0.1
1907 MAT-POS-932d1078-2 molecule CO[C@@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4 −5.86 ± 0.07 4.27 ± 0.05
1908 EDG-MED-90036822-51 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(CCF)O −5.9 ± 0.4 4.3 ± 0.3
1909 KAD-UNI-8a629cb0-43 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@@H]5C[C@H]6[C@@H]5C[C@@H](C6)C(=O)N −5.9 ± 0.4 4.3 ± 0.3
1910 LON-WEI-5e7d1b3e-57 molecule CC(C)OCCCN(Cc1ccco1)C(=O)Nc2cn(c(=O)c3c2cccc3)C −5.9 ± 0.2 4.3 ± 0.2
1911 EDG-MED-90036822-44 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(=O)CCF −5.9 ± 0.5 4.3 ± 0.3
1912 DAR-DIA-b4e9dd8d-3 molecule COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3COc4c3cc(cc4)Cl −5.85 ± 0.09 4.26 ± 0.07
1913 VLA-UCB-05e51b3f-6 molecule c1ccc2c(c1)cncc2N3C(=O)CC[C@]4(C3=O)CCOc5c4cc(cc5)Cl −5.8 ± 0.2 4.3 ± 0.1
1914 MAT-POS-d8472c4f-3 molecule COC1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.2 4.3 ± 0.1
1915 RAL-THA-2d450e86-4 molecule COc1ccc(cc1)CC(=O)Nc2cncc3c2cccc3 −5.84 ± 0.09 4.26 ± 0.07
1916 LON-WEI-5e7d1b3e-37 molecule CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −5.8 ± 0.4 4.3 ± 0.3
1917 MIC-UNK-06e5f114-4 molecule CS(=O)(=O)N1CCC(C1)NCc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl −5.8 ± 0.2 4.3 ± 0.2
1918 EDG-MED-90036822-59 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[C@@H](CF)N −5.8 ± 0.6 4.3 ± 0.4
1919 EDJ-MED-841e0cf0-1 molecule CO[C@@]1(CN(Cc2c1cc(c(c2)Cl)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.4 4.3 ± 0.3
1920 EDJ-MED-1b5395f9-4 molecule CS(=O)(=O)N1Cc2cc(c(cc2C(C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl)Cl −5.8 ± 0.2 4.3 ± 0.1
1921 PET-UNK-9b23ef84-12 molecule CO[C@]1(CN(Cc2c1cc(cc2)Cl)c3ncon3)C(=O)Nc4cncc5c4cccc5 −5.8 ± 0.2 4.3 ± 0.1
1922 ALP-UNI-58319883-1 molecule CS(=O)(=O)NCc1ccc(cc1C2CCCN(C2=O)c3cncc4c3cccc4)Cl −5.8 ± 0.3 4.2 ± 0.2
1923 ERI-UCB-b3e6b0c2-19 molecule COCCOc1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)COc5c4cc(cc5)Cl −5.8 ± 0.2 4.2 ± 0.2
1924 DAR-DIA-0587064e-11 molecule c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(cc4OCCC(F)(F)F)Cl −5.8 ± 0.1 4.2 ± 0.1
1925 DAR-DIA-ecdbc7dd-3 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CN5CCCC5 −5.83 ± 0.06 4.24 ± 0.05
1926 EDG-MED-90036822-57 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCC(C(F)F)N −5.8 ± 0.4 4.2 ± 0.3
1927 DAR-DIA-0587064e-25 molecule c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(cc4OCc5ccc(cc5Cl)F)Cl −5.82 ± 0.09 4.24 ± 0.07
1928 EDJ-MED-15e90dfc-5 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNc5ccccn5 −5.8 ± 0.1 4.2 ± 0.1
1929 EDJ-MED-e4b030d8-7 molecule COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl −5.82 ± 0.10 4.24 ± 0.07
1930 LON-WEI-5e7d1b3e-1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC −5.8 ± 0.5 4.2 ± 0.4
1931 ALP-POS-5290f14d-1 molecule COC1(CN(Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.1 4.24 ± 0.08
1932 RAL-THA-2d450e86-18 molecule COc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −5.8 ± 0.4 4.2 ± 0.3
1933 EDJ-MED-7587a9ee-1 molecule CN1C(=O)N(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 −5.8 ± 0.2 4.2 ± 0.2
1934 PET-UNK-acd70dee-1 molecule CN(C)C(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.2 4.2 ± 0.1
1935 ALF-EVA-b701bd13-4 molecule c1ccc2c(c1)cncc2NC(=O)C3CNc4c3cc(c(c4)Cl)Cl −5.80 ± 0.08 4.23 ± 0.06
1936 KAD-UNI-b13decd3-2 molecule Cn1c(c(c(=O)n(c1=O)C)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)N6CCCC6 −5.8 ± 0.1 4.23 ± 0.08
1937 MAT-POS-43fe65f4-1 molecule COc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −5.8 ± 0.4 4.2 ± 0.3
1938 EDG-MED-90036822-101 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(C5CC(C5)(F)F)O −5.8 ± 0.5 4.2 ± 0.4
1939 EDJ-MED-d08626de-4 molecule CO[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −5.80 ± 0.09 4.22 ± 0.07
1940 DAR-DIA-0587064e-5 molecule c1ccc(cc1)COc2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4 −5.8 ± 0.2 4.2 ± 0.2
1941 VLA-MRT-a639d434-1 molecule CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −5.8 ± 0.2 4.2 ± 0.1
1942 PET-UNK-ac320b15-6 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −5.8 ± 0.3 4.2 ± 0.2
1943 MAT-POS-45b13633-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CN −5.8 ± 0.1 4.2 ± 0.1
1944 DAR-DIA-0f7b7cd9-9 molecule c1ccc2c(c1)cncc2N3CC(=O)C4(C3=O)CCOc5c4cc(cc5)Cl −5.8 ± 0.3 4.2 ± 0.2
1945 EDJ-MED-6bf93aa8-1 molecule CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)OC −5.8 ± 0.2 4.2 ± 0.1
1946 RAL-THA-065e0743-1 molecule CNC(=O)Cn1cc(ccc1=O)CC(=O)Nc2cncc3c2cccc3 −5.8 ± 0.7 4.2 ± 0.5
1947 KAD-UNI-8a629cb0-15 molecule CCN1CCN(CC1)C2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.8 ± 0.3 4.2 ± 0.2
1948 JOH-UNI-6e27fddc-9 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)/C(=N\CC(F)F)/Cc3cncc4c3cccc4 −5.8 ± 0.2 4.2 ± 0.2
1949 NAU-LAT-2fed8305-2 molecule c1ccc2c(c1)cncc2NC(=O)C3(CC3)c4cccc(c4)Cl −5.8 ± 0.4 4.2 ± 0.3
1950 MIC-UNK-5d22d78d-3 molecule c1ccc(cc1)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.77 ± 0.10 4.20 ± 0.07
1951 MAT-POS-4211dce8-1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl −5.77 ± 0.10 4.20 ± 0.07
1952 LAU-MED-88a3970a-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4CCCO)Cl −5.8 ± 0.1 4.20 ± 0.10
1953 ALP-POS-5bb456a5-4 molecule Cn1c(nnn1)C2=CCN(CC2)C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.8 ± 0.3 4.2 ± 0.2
1954 ALP-POS-fe871b40-13 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(=O)Nc4c3cc(cc4C#N)Cl −5.8 ± 0.2 4.2 ± 0.1
1955 ALP-POS-2da19ca7-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)C6CCOC6 −5.76 ± 0.08 4.19 ± 0.06
1956 ALP-POS-82da25a3-1 molecule c1cc2c(cc1CO)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl −5.8 ± 0.2 4.2 ± 0.2
1957 EDG-MED-ba1ac7b9-25 molecule CC1CN(CCN1CCO)C(=O)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.76 ± 0.07 4.19 ± 0.05
1958 ALF-EVA-07677224-5 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)c5cccnn5 −5.8 ± 0.1 4.19 ± 0.09
1959 VLA-UNK-5b0345c3-4 molecule COc1cccc2c1cc([nH]2)S(=O)(=O)N3Cc4ccc(cc4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl −5.8 ± 0.1 4.2 ± 0.1
1960 ED_-GRI-5b13fbe2-22 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]5CNC[C@H](O5)CO −5.8 ± 0.3 4.2 ± 0.2
1961 DAR-DIA-f6ee7aeb-1 molecule c1ccc2c(c1)cncc2N3CC(CC(C3=O)c4cccc(c4)Cl)c5ccccc5C#N −5.7 ± 0.1 4.2 ± 0.1
1962 ALF-EVA-07677224-7 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl −5.7 ± 0.1 4.2 ± 0.1
1963 MIC-UNK-cdc2493e-15 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCS3(=O)=O)c4cccc(c4)Cl −5.7 ± 0.2 4.2 ± 0.2
1964 EDJ-MED-d203f206-18 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5nccnn5 −5.7 ± 0.3 4.2 ± 0.2
1965 RAL-THA-2d450e86-3 molecule Cc1ccc(cc1)CC(=O)Nc2cncc3c2cccc3 −5.75 ± 0.10 4.19 ± 0.07
1966 ERI-UCB-b3e6b0c2-11 molecule c1cc2c(cc1CN)cncc2NC(=O)[C@@H]3CNc4c3cc(cc4)Cl −5.7 ± 0.3 4.2 ± 0.2
1967 DAR-DIA-6a508060-4 molecule COc1cc(cc2c1OCCC2C(=O)Nc3cncc4c3cccc4)Cl −5.7 ± 0.5 4.2 ± 0.4
1968 MAT-POS-b5746674-36 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)C(=O)c4ccco4 −5.7 ± 0.2 4.2 ± 0.2
1969 ALP-POS-93b3621f-4 molecule COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)C(F)(F)F −5.7 ± 0.2 4.2 ± 0.1
1970 VLA-UNK-58704097-1 molecule c1ccc2c(c1)cncc2C(=O)N3CCOc4ccc(cc4C3)Cl −5.7 ± 0.3 4.2 ± 0.2
1971 JOH-UNI-6e27fddc-2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)/C(=N\CC(F)(F)F)/Nc3cncc4c3cccc4 −5.7 ± 0.3 4.2 ± 0.2
1972 MAT-POS-b5746674-99 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)c4ccccn4 −5.7 ± 0.2 4.2 ± 0.2
1973 PET-UNK-ac320b15-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −5.7 ± 0.2 4.2 ± 0.2
1974 VLA-UNK-f702bf1c-5 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCC(=O)NC6 −5.7 ± 0.2 4.2 ± 0.2
1975 PET-UNK-0cc03aae-1 molecule CC(=O)NCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.7 ± 0.2 4.2 ± 0.2
1976 MAT-POS-5369c344-6 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCc5cccnc5)Cl −5.72 ± 0.09 4.17 ± 0.07
1977 EDJ-MED-827e7cb4-5 molecule C[C@@H]1[C](c2cc(ccc2C(=O)N1)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −5.7 ± 0.2 4.2 ± 0.1
1978 RYA-UNI-8a7f7a0d-1 molecule c1ccc2c(c1)cncc2NC(=O)N(c3ccc(cc3)Cl)c4cc(cc(c4)Cl)OC5CC(=O)N5 −5.7 ± 0.1 4.2 ± 0.1
1979 ERI-UCB-8d4e5055-5 molecule c1cc2cncc(c2cc1CN3CC4(C3)CNC4)NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl −5.7 ± 0.3 4.2 ± 0.2
1980 EDJ-MED-eff36d94-1 molecule c1ccc2c(c1)c[n+](cc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)[O-] −5.72 ± 0.09 4.16 ± 0.07
1981 MAT-POS-ec6d90b7-1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)OC3=O −5.71 ± 0.09 4.16 ± 0.07
1982 RAL-THA-05e671eb-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cccc4 −5.7 ± 0.3 4.2 ± 0.2
1983 MAK-UNK-83e0a0b4-2 molecule c1cc2c(cc1CN3CCNCC3)cncc2N(CCNC4CNC4)C(=O)C5CCOc6c5cc(cc6)Cl −5.7 ± 0.2 4.2 ± 0.2
1984 EDG-MED-90036822-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](CN)F −5.7 ± 0.4 4.2 ± 0.3
1985 PET-UNK-9b23ef84-5 molecule CO[C@]1(CN(Cc2c1cc(c(c2)F)Cl)c3nnco3)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.3 4.1 ± 0.2
1986 ALF-EVA-650655fc-7 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCOC3)c4cc(cc(c4)Cl)OC5CC(=O)N5 −5.7 ± 0.2 4.1 ± 0.1
1987 EDJ-MED-ce467fd5-1 molecule CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −5.7 ± 0.2 4.1 ± 0.1
1988 PET-UNK-49566573-4 molecule c1cc2cncc(c2cc1F)NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCC(=O)N5CCC5 −5.7 ± 0.2 4.1 ± 0.1
1989 VLA-UNK-5c5a631c-2 molecule c1ccc2c(c1)cncc2N(CCC=O)C(=O)C3CCOc4c3cc(cc4)Cl −5.7 ± 0.1 4.1 ± 0.1
1990 UNK-UNK-2ede4078-104 molecule CC(=O)NCC(c1ccccc1)OC(=O)c2cncc3c2cccc3 −5.7 ± 0.2 4.1 ± 0.2
1991 LON-WEI-5e7d1b3e-27 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CCCCCC3 −5.7 ± 0.3 4.1 ± 0.2
1992 PET-UNK-4dc48bbe-8 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@H](NC3=O)c4ccc(cc4)Cl −5.7 ± 0.4 4.1 ± 0.3
1993 PET-UNK-d61f3ea6-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCCC5 −5.7 ± 0.2 4.1 ± 0.1
1994 EDJ-MED-d203f206-11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5nnnn5C6CC6 −5.7 ± 0.3 4.1 ± 0.2
1995 MIC-UNK-b9827f26-3 molecule c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cc(ccc4Cl)Cl −5.7 ± 0.2 4.1 ± 0.1
1996 VLA-UNK-70dd90ef-4 molecule c1ccc2c(c1)cncc2N3C(=O)C4(COc5c4cc(cc5)Cl)NC3=O −5.7 ± 0.3 4.1 ± 0.2
1997 VLA-UCB-551c2366-1 molecule CN(C)c1ccc(cc1)[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.2 4.1 ± 0.2
1998 MIC-UNK-ea4eb352-3 molecule COC1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.7 ± 0.3 4.1 ± 0.2
1999 EDG-MED-5d232de5-6 molecule CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.67 ± 0.09 4.13 ± 0.06
2000 EDJ-MED-6d9ff7d0-6 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)NCc5ccccn5 −5.7 ± 0.2 4.1 ± 0.1
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