lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Solid Phase Receptor Assay (SPRA) for alpha5beta1 Function: Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin α5β1 (R&D Systems, 3230-A5) was diluted to 0.1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed fibronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-α5 antibody (R&D Systems, BAF1864) at 0.5 μg/mL in TBS+/0.1% BSA were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of room temperature TMB substrate (Sigma, T444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta8 Function: Recombinant human LAP protein (R&D Systems, Inc, 246-LP) diluted to 0.5 g/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061), and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+. Recombinant human integrin αvβ8 (R&D Systems, 4135-AV) was diluted to 0.1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and 50 μL added to empty wells of the washed LAP-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 1 μg/mL in TBS+/0.1% BSA were added and the plate was covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ followed by 50 μL of TMB substrate (Sigma T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-5/alpha-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Solid Phase Receptor Assay (SPRA) for alpha8beta1 Function: Recombinant mouse nephronectin protein (R&D Systems, Inc, 4298-NP) diluted to 1 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 al/well) of a 96-well half-well transparent microtiter plate (Greiner 675061), and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+. Recombinant human integrin α8β1 (R&D Systems, pre-launch) was diluted to 0.25 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and 50 μL added to empty wells of the washed nephronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+. To each well, 50 μL of biotinylated anti-β1 antibody (R&D Systems, BAF1778) at 0.5 μg/mL in TBS+/0.1% BSA were added and the plate was covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ followed by 50 μL of TMB substrate (Sigma T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta1 Function: Purified human fibronectin (R&D Systems, 1918-FN) diluted to 5 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin αvβ1 (R&D Systems. 6579-AV) was diluted to 2.0 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and 50 μL added to empty wells of the washed fibronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 1 μg/mL in TBS+/0.1% BSA were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of TMB substrate (Sigma, T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta3 Function: Recombinant human vitronectin (R& D Systems, 2308-VN) diluted to 1 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin αvβ3 (R&D Systems, 3050-AV) was diluted to 1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed vitronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 0.5 μg/mL in TBS+/0.1% BSA were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of TMB substrate (Sigma, T4444) added to each well and the plate was incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta5 Function: Recombinant human vitronectin (R& D Systems, 2308-VN) at 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+ buffer. Recombinant human integrin αvβ5 (R&D Systems, 2528-AV) was diluted to 0.1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed vitronectin-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 0.5 μg/mL in TBS+/0.1% BSA at 0.5 μg/mL were added and the plate covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems m DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of TMB substrate (Sigma T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta6 Function: Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 g/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061) and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+, and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C., and then washed 3× with TBS+ buffer. Recombinant human integrin αvβ6 (R&D Systems, 3817-AV) was diluted to 0.1 g/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and then 50 μL added to empty wells of the washed LAP-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+ buffer. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 0.5 g/mL in TBS+/0.1% BSA were added and the plate was covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ buffer followed by 50 μL of TMB substrate (Sigma T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Solid Phase Receptor Assay (SPRA) for alphavbeta8 Function: Recombinant human LAP protein (R&D Systems, Inc, 246-LP) diluted to 0.5 g/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 1 mM MnCl2) was added to wells (50 μL/well) of a 96-well half-well transparent microtiter plate (Greiner 675061), and incubated overnight at 4° C. Wells were washed 3 times with 150 μL TBS+ and 150 μL of blocking buffer (TBS+ with 1% bovine serum albumin, Sigma A7906) were added. The plate was incubated for 1 hr at 37° C. and then washed 3× with TBS+. Recombinant human integrin αvβ8 (R&D Systems, 4135-AV) was diluted to 0.1 μg/mL in TBS+/0.1% bovine serum albumin. Compounds were diluted 1:100 into the integrin solution and 50 μL added to empty wells of the washed LAP-coated plate according to a standard template with each sample repeated in triplicate. After incubation for two hours at room temperature, the plate was washed 3× with 150 μL of TBS+. To each well, 50 μL of biotinylated anti-αv antibody (R&D Systems, BAF1219) at 1 μg/mL in TBS+/0.1% BSA were added and the plate was covered and incubated for 1 hr at room temperature. After washing the plate 3× with 150 μL of TBS+ buffer, 50 μL of streptavidin-conjugated horseradish peroxidase (R&D Systems, DY998) diluted in TBS+ blocking buffer were added to the wells and the plate incubated for 20 min at room temperature. The plate was washed 3× with TBS+ followed by 50 μL of TMB substrate (Sigma T4444) added to each well and the plate incubated for 20 min at room temperature. Plates were read by colorimetric detection at 650 nm wavelength using a Tecan Safire II plate reader. Concentration-response curves were constructed by non-linear regression (best fit) analysis, and IC50 values were calculated for each compound.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): CC1CCC2CCCCC2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YXBCRJFFPSUINZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.88, ALogP 4.07, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1
InChIKey: SEAJQOVPCNEQHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.94, ALogP 4.22, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YYDLJWLXGUNJPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.99, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OHFJICWVVWUTLZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.95, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WROVAGDTPCEDAQ-HYBUGGRVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.16, ALogP 3.9, HBA 6, HBD 0, PSA 73.4, QED 0.54
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MFAXLGACINNOJC-DENIHFKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.09, ALogP 4.36, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNLCBJQKFPOUQX-RCZVLFRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.19, ALogP 4.29, HBA 6, HBD 0, PSA 73.4, QED 0.5
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CN1CCC(N(C)C2CCN(C(=O)OC[C@H]3CCC[C@@H](Cc4ccccc4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: XFFPXCKCDGMNFE-XZWHSSHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 617.26, ALogP 5.12, HBA 6, HBD 0, PSA 73.4, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WKJIFFVPSGZRSA-WUFINQPMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.19, ALogP 5.58, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FMMQURLBVRREQY-SAPFGXBXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.19, ALogP 6.1, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: YQXKNZRDPZBYEE-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZVFYYUNCJRTCOQ-WQWAHSDSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.13, ALogP 5.18, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: PIUIWUNTOBSJLS-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: MDCFFHONKSCJGV-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: KZPKWWGBJWPHLN-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SECUIVXEQRIXKP-WLSNNGNMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 564.12, ALogP 5.32, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCHVNBOTRLPDIE-ZEIVTJPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.18, ALogP 6.24, HBA 5, HBD 0, PSA 70.16, QED 0.4
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: XRMGQEUJTZXKOW-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XUGYKOAXOOAKME-LCDJUMEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 610.17, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GENDGMJZVTUESB-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: AYPPOWPEGSXNSJ-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: CFQQVQBSOVDKEE-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: GRMBHDGZBLMPSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.93, ALogP 2.94, HBA 9, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MOFKVWKHBJPHSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 510, ALogP 4.23, HBA 9, HBD 2, PSA 125.59, QED 0.34
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: KEUUTBKQXWXFLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.41, ALogP 1.62, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: QIYYNXDEQKBHEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 480.96, ALogP 1.4, HBA 10, HBD 4, PSA 156.92, QED 0.16
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: DBKUHLGRJZFKQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 543.03, ALogP 2.7, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: QYCAOWUXVAQWNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 6342 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.99, ALogP 1.33, HBA 11, HBD 5, PSA 177.15, QED 0.11
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIKey: CNNQBAXDFGTALM-KKMKTNMSSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 603.52, ALogP 3.78, HBA 10, HBD 3, PSA 143.26, QED 0.1
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: SLKSRHOPMDATBX-RPPGKUMJSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.07, ALogP 3.56, HBA 10, HBD 3, PSA 143.26, QED 0.15
Compound (SMILES): CC1CCC2CCCCC2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YXBCRJFFPSUINZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.88, ALogP 4.07, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1
InChIKey: SEAJQOVPCNEQHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.94, ALogP 4.22, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YYDLJWLXGUNJPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.99, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OHFJICWVVWUTLZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.95, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WROVAGDTPCEDAQ-HYBUGGRVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.16, ALogP 3.9, HBA 6, HBD 0, PSA 73.4, QED 0.54
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MFAXLGACINNOJC-DENIHFKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.09, ALogP 4.36, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNLCBJQKFPOUQX-RCZVLFRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.19, ALogP 4.29, HBA 6, HBD 0, PSA 73.4, QED 0.5
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CN1CCC(N(C)C2CCN(C(=O)OC[C@H]3CCC[C@@H](Cc4ccccc4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: XFFPXCKCDGMNFE-XZWHSSHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 617.26, ALogP 5.12, HBA 6, HBD 0, PSA 73.4, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WKJIFFVPSGZRSA-WUFINQPMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.19, ALogP 5.58, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FMMQURLBVRREQY-SAPFGXBXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.19, ALogP 6.1, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: YQXKNZRDPZBYEE-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZVFYYUNCJRTCOQ-WQWAHSDSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.13, ALogP 5.18, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: PIUIWUNTOBSJLS-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: MDCFFHONKSCJGV-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: KZPKWWGBJWPHLN-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SECUIVXEQRIXKP-WLSNNGNMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 564.12, ALogP 5.32, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCHVNBOTRLPDIE-ZEIVTJPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.18, ALogP 6.24, HBA 5, HBD 0, PSA 70.16, QED 0.4
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: XRMGQEUJTZXKOW-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XUGYKOAXOOAKME-LCDJUMEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 610.17, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GENDGMJZVTUESB-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: AYPPOWPEGSXNSJ-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: CFQQVQBSOVDKEE-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC1CCC2CCCCC2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YXBCRJFFPSUINZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.88, ALogP 4.07, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1
InChIKey: SEAJQOVPCNEQHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.94, ALogP 4.22, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YYDLJWLXGUNJPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.99, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OHFJICWVVWUTLZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.95, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WROVAGDTPCEDAQ-HYBUGGRVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.16, ALogP 3.9, HBA 6, HBD 0, PSA 73.4, QED 0.54
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MFAXLGACINNOJC-DENIHFKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.09, ALogP 4.36, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNLCBJQKFPOUQX-RCZVLFRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.19, ALogP 4.29, HBA 6, HBD 0, PSA 73.4, QED 0.5