lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): CC(C)(C)N1C(=O)C=C(Cl)C1(O)c1ccccc1
InChIKey: RUQXJZGRIUTVEP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 265.74, ALogP 2.6, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCCCCCN1C(=O)C=C(Cl)C1(O)c1ccccc1
InChIKey: DTWJPYXRTGRSPA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.79, ALogP 3.38, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CCCCCCN1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1
InChIKey: CMQFCGJPWXRANA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.24, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(O)CCc1ccc(Cl)cc1
InChIKey: BBSLOKZINKEUCR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 184.62, ALogP 2.36, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cn1nnc2cc(C(CC(=O)O)c3ccc(Cl)cc3)ccc21
InChIKey: LCHKWRPFWJXZAW-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isothermal titration calorimetry
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 315.76, ALogP 3.23, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O
InChIKey: USDLDJOPUXHGLC-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isothermal titration calorimetry
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.92, ALogP 2.62, HBA 6, HBD 1, PSA 105.39, QED 0.61
Compound (SMILES): CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: NICLDNFOUWEYPY-FQEVSTJZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isothermal titration calorimetry
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.99, ALogP 4.05, HBA 6, HBD 1, PSA 105.39, QED 0.39
Compound (SMILES): COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-GCJKJVERSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)n2CC(=O)O
InChIKey: BCONJIVPNWPJDO-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.43, ALogP 3.01, HBA 6, HBD 2, PSA 114.7, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: UFUNMYZKONPGGI-ZPAFAGRKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus main proteinase 3C-like protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 605.56, ALogP -6.5, HBA 11, HBD 11, PSA 346.74, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: PRQMKRLJXVSCOO-IEYWDGSESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS coronavirus main proteinase 3C-like protease
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 577.55, ALogP -6.98, HBA 11, HBD 11, PSA 329.67, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: YPLMJGYIHYVAIE-MPNIINQASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus main proteinase 3C-like protease
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 618.64, ALogP -3.94, HBA 10, HBD 10, PSA 303.65, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: DFBZBHXTKSBMKH-WKKDJKAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus main proteinase 3C-like protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 604.61, ALogP -4.33, HBA 10, HBD 10, PSA 303.65, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: WDXWZYQYQDBYIM-NCGIYZOMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus main proteinase 3C-like protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 626.67, ALogP -3.83, HBA 10, HBD 10, PSA 295.03, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PFBOIUHFXZHIJQ-VMXHOPILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS coronavirus main proteinase 3C-like protease
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 623.62, ALogP -5.12, HBA 10, HBD 10, PSA 309.44, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: GOKJWSBLMIPENN-VMXHOPILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS coronavirus main proteinase 3C-like protease
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 652.61, ALogP -4.04, HBA 10, HBD 10, PSA 320.72, QED 0.06
Compound (SMILES): O=C(O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O
InChIKey: FLSXICNYHDJIAW-UHFFFAOYSA-N
Target: Synapsin-1 (SINGLE PROTEIN), Bos taurus
UniProt: P17599
Assay: Inhibition of bovine brain synapsin-1 incubated for 1 hr by ATP-[gamma35S] binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 708.75, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIKey: OACODUCFPHHCIH-SANMLTNESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in C57BL/6J mouse macrophages assessed as stimulation of TNFalpha release after 4 hrs by ELISA
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 474.6, ALogP 4.83, HBA 5, HBD 3, PSA 101.65, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(OCCc2ccc(O)cc2)c1
InChIKey: SCZKAUDXKCYSHA-VWLOTQADSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in C57BL/6J mouse macrophages assessed as stimulation of TNFalpha release after 4 hrs by ELISA
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 490.6, ALogP 4.67, HBA 6, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): Cc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1/N=C1\C(=O)Nc2ccccc21
InChIKey: YJOPEBOIPLJRGP-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Jack bean urease assessed as production of ammonia after 30 mins by indophenol method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 380.41, ALogP 4.14, HBA 4, HBD 2, PSA 82.92, QED 0.7
Compound (SMILES): Cc1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1/N=C1\C(=O)Nc2ccc(Br)cc21
InChIKey: WWWVCBCHTCQFSX-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Jack bean urease assessed as production of ammonia after 30 mins by indophenol method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.2, ALogP 5.67, HBA 4, HBD 2, PSA 82.92, QED 0.44
Compound (SMILES): Cc1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1/N=C1\C(=O)Nc2ccc(F)cc21
InChIKey: DYHVRVGEKNBFIP-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Jack bean urease assessed as production of ammonia after 30 mins by indophenol method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.39, ALogP 4.42, HBA 4, HBD 2, PSA 82.92, QED 0.65
Compound (SMILES): Cc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: FXNYWJQKDGBJBU-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Jack bean urease assessed as production of ammonia after 30 mins by indophenol method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.3, ALogP 5.45, HBA 4, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(C)c(/N=C3\C(=O)Nc4ccc(C)cc43)c1)C(=O)N2
InChIKey: INVOFMVHYKNOKR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Jack bean urease assessed as production of ammonia after 30 mins by indophenol method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.46, ALogP 4.76, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): Cc1ccc(/N=C2\C(=O)Nc3ccc(S(=O)(=O)O)cc32)cc1/N=C1\C(=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: OLZYCNWAKKJFCL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Jack bean urease assessed as production of ammonia after 30 mins by indophenol method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 540.54, ALogP 2.63, HBA 8, HBD 4, PSA 191.66, QED 0.36
Compound (SMILES): Cc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: QEKQQNUUPAFXDI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of Jack bean urease assessed as production of ammonia after 30 mins by indophenol method
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 470.4, ALogP 3.96, HBA 8, HBD 2, PSA 169.2, QED 0.43
Compound (SMILES): O=C(CCCCCS)Nc1cc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: MVJVDLZNRAVRMQ-BYBMWWPSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Binding affinity to SGLT2 in isolated rat renal cortex brush border membranes using maleimide-PEG800-NHS to couple compound to AFM cantilever tip
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.64, ALogP 1.23, HBA 12, HBD 9, PSA 206.24, QED 0.07
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3cccs3)c(=O)oc12
InChIKey: VGSDCEVPGWAXIZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.31, ALogP 3.45, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3cccs3)c(=O)oc2c1OC(C)=O
InChIKey: NHWFVDMRQLZZDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.34, ALogP 3.37, HBA 7, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3ccsc3)c(=O)oc12
InChIKey: IHEVHQDZYZLBAI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.31, ALogP 3.45, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3ccsc3)c(=O)oc2c1OC(C)=O
InChIKey: FQGSKTPWBHTQOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.34, ALogP 3.37, HBA 7, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3cc(Br)cs3)c(=O)oc12
InChIKey: QMHMYYLBSQKXCA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.2, ALogP 4.21, HBA 5, HBD 0, PSA 56.51, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3cc(Br)cs3)c(=O)oc2c1OC(C)=O
InChIKey: VWOFSTTXFKJPBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.24, ALogP 4.13, HBA 7, HBD 0, PSA 82.81, QED 0.36
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1cccs1
InChIKey: YAINDFNMSXHRIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1cccs1
InChIKey: MKXQMJFSUSXQFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccsc1
InChIKey: HIUJMZWLVFIVJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1ccsc1
InChIKey: CEWHBCRJKOTHHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 260.27, ALogP 2.93, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1cc(Br)cs1
InChIKey: YVWXBLHWDHRVAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.17, ALogP 3.99, HBA 4, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1cc(Br)cs1
InChIKey: RYADCYDDECPVPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cells
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 339.17, ALogP 3.7, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1C=C(Cl)C(O)(c2ccccc2)N1C1CCCCC1
InChIKey: RQYIHKLBOXCSLR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.78, ALogP 3.13, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C1C=C(Cl)C(O)(c2ccccc2)N1c1ccccc1
InChIKey: TVCSVCGTOXFBLW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.73, ALogP 3, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): O=C1C=C(Cl)C(O)(c2ccccc2)N1Cc1ccccc1
InChIKey: PSAAJCUJOJAQJZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane after 2 hrs by gamma counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.76, ALogP 3, HBA 2, HBD 1, PSA 40.54, QED 0.95
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: QZASKHLJKPWQNZ-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 366.46, ALogP 3.19, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1OC(C)=O
InChIKey: FLRQOKAPWITTOB-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.5, ALogP 3.41, HBA 5, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: VZJFAHDTAWHAFE-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 410.51, ALogP 3.51, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: HMOJPBIILUMBQG-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 352.43, ALogP 2.89, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: ASZCMFLXGYEKFB-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 336.44, ALogP 3.19, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: BJTRTWWJDTXIIU-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 338.43, ALogP 3.62, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: YEDUDGICXOQVPZ-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 354.88, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: JYXFQRKGDWQFBM-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.43, ALogP 3.39, HBA 4, HBD 1, PSA 75.48, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1O
InChIKey: MLVPIUSEQXVGRL-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 3.2, HBA 5, HBD 2, PSA 71.03, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: MDBSJGXOQHYGEI-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: ARNJIILWEVFCOO-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67