lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)cc2OC2CCCC2)ncc1Cl
InChIKey: ALRGQGBENBSZCV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.94, ALogP 3.71, HBA 7, HBD 2, PSA 88.61, QED 0.7
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)cc2OC)ncc1Cl
InChIKey: BHJVCEUMPVQICF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.84, ALogP 2.4, HBA 7, HBD 2, PSA 88.61, QED 0.81
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CC(F)(F)OC(F)(F)C3)cc2OC)ncc1C#N
InChIKey: OLIWGNRJPBLSFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.36, ALogP 2.8, HBA 8, HBD 2, PSA 112.4, QED 0.68
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C2CC2)ncc1Cl
InChIKey: KFAHQMWLEVQGMG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.87, ALogP 3.27, HBA 6, HBD 2, PSA 79.38, QED 0.82
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)NC3CC(F)(F)C3)cc2OC)ncc1C#N
InChIKey: KWIHTOCMBTTWSW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 388.38, ALogP 2.67, HBA 7, HBD 3, PSA 111.96, QED 0.7
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)NCC3CC3)cc2OC)ncc1C#N
InChIKey: NUNZOVOSYUQPMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 352.4, ALogP 2.28, HBA 7, HBD 3, PSA 111.96, QED 0.7
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CC[C@H](F)C3)cc2OC)ncc1C#N
InChIKey: KPCYISODCPTFIW-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.39, ALogP 2.33, HBA 7, HBD 2, PSA 103.17, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C#N)c(NC)n2)c(OC)c1
InChIKey: RQIFMUITFQWWIM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 312.33, ALogP 1.5, HBA 7, HBD 3, PSA 111.96, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2ncc(C#N)c(NC)n2)c(OC)c1
InChIKey: PVCZTQDXYKAYGI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 354.41, ALogP 2.62, HBA 7, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)NC(C)C)cc2OC)ncc1C#N
InChIKey: WFQHGAPAKZMNFQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 340.39, ALogP 2.28, HBA 7, HBD 3, PSA 111.96, QED 0.74
Compound (SMILES): CCNC(=O)c1ccc(Nc2ncc(C#N)c(NC)n2)c(OC)c1
InChIKey: URAUZTNDTJCKES-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 326.36, ALogP 1.89, HBA 7, HBD 3, PSA 111.96, QED 0.74
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCCCC3)cc2OC)ncc1C#N
InChIKey: FTRANLMSPPPADD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 366.43, ALogP 2.77, HBA 7, HBD 2, PSA 103.17, QED 0.84
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)NCC(F)F)cc2OC)ncc1C#N
InChIKey: NJPSOSOSTBDGBC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.34, ALogP 2.14, HBA 7, HBD 3, PSA 111.96, QED 0.69
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)NC(C)(C)C)cc2OC)ncc1C#N
InChIKey: XHKHFLCRIMHCIG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 354.41, ALogP 2.67, HBA 7, HBD 3, PSA 111.96, QED 0.76
Compound (SMILES): CCN(C(=O)c1ccc(Nc2ncc(C#N)c(NC)n2)c(OC)c1)C(C)C
InChIKey: LCLPENCUAAFUJL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 368.44, ALogP 3.01, HBA 7, HBD 2, PSA 103.17, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCC(F)(F)C3)cc2OC)ncc1C#N
InChIKey: PWFHVYDTMJWDBA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 388.38, ALogP 2.62, HBA 7, HBD 2, PSA 103.17, QED 0.81
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCC3)cc2OC)ncc1C#N
InChIKey: HVGLZKBVIXIPRE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.37, ALogP 1.99, HBA 7, HBD 2, PSA 103.17, QED 0.86
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N(C)C(C)C)cc2OC)ncc1C#N
InChIKey: DTWHKERZSGKQMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 354.41, ALogP 2.62, HBA 7, HBD 2, PSA 103.17, QED 0.82
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NC2CCOC2)n1
InChIKey: YITFTZXWUAIELP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 433.9, ALogP 2.56, HBA 8, HBD 2, PSA 97.84, QED 0.72
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)ncc1C(F)(F)F
InChIKey: FWXQOOGKOJVTKJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.44, ALogP 3.54, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NC)n1
InChIKey: PZMIZDBEOBNDRG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 425.41, ALogP 3.15, HBA 7, HBD 2, PSA 88.61, QED 0.74
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2CC2)ncc1Cl
InChIKey: SPLATFYDPMBBFF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.87, ALogP 2.93, HBA 7, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2CC2)ncc1Br
InChIKey: OUMWUEYCJISAGH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 448.32, ALogP 3.04, HBA 7, HBD 2, PSA 88.61, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NCCS(C)(=O)=O)n1
InChIKey: SPBBGLOIBHQOQK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.95, ALogP 1.81, HBA 9, HBD 2, PSA 122.75, QED 0.6
Compound (SMILES): CNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1Br
InChIKey: XOPJDSBTXSLNIU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 466.34, ALogP 2.44, HBA 8, HBD 2, PSA 97.84, QED 0.64
Compound (SMILES): CNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UEXLAKVJHRTSPE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 421.89, ALogP 2.33, HBA 8, HBD 2, PSA 97.84, QED 0.7
Compound (SMILES): CNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: SZVSTQAGNYPRCS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.86, ALogP 2.33, HBA 7, HBD 2, PSA 88.61, QED 0.78
Compound (SMILES): CNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: NDAKJJMFFLIJJP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 425.41, ALogP 2.69, HBA 7, HBD 2, PSA 88.61, QED 0.74
Compound (SMILES): COc1cc(CC(=O)N2CCOCC2)ccc1Nc1ncc(Br)c(OC)n1
InChIKey: ICXRSTKFIRDVHB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 437.29, ALogP 2.4, HBA 7, HBD 1, PSA 85.81, QED 0.74
Compound (SMILES): CNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: LWKQXGBCHLPJBB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 455.44, ALogP 2.7, HBA 8, HBD 2, PSA 97.84, QED 0.66
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NCCCN)cc2Cl)ncc1Cl
InChIKey: XVSKSQZQYULWSG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.28, ALogP 2.66, HBA 7, HBD 4, PSA 114.19, QED 0.5
Compound (SMILES): COCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br
InChIKey: CGGNFUYVAOAREX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 466.34, ALogP 2.52, HBA 8, HBD 2, PSA 97.84, QED 0.57
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NCC(C)OC)n1
InChIKey: DIMMHBHGLKKAAI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 435.91, ALogP 2.8, HBA 8, HBD 2, PSA 97.84, QED 0.65
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCC(O)CC3)cc2C)ncc1Cl
InChIKey: YHVAUPHDEXGIFB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 375.86, ALogP 2.82, HBA 6, HBD 3, PSA 90.38, QED 0.76
Compound (SMILES): CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)(F)F)ncc1C(F)(F)F
InChIKey: ASUKAUFPAYCGBE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 479.38, ALogP 4.04, HBA 7, HBD 2, PSA 88.61, QED 0.6
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)(F)F)ncc1C(F)(F)F
InChIKey: UZTUNHSSPJLVKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 465.35, ALogP 3.65, HBA 7, HBD 2, PSA 88.61, QED 0.65
Compound (SMILES): CCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2F)ncc1C(F)(F)F
InChIKey: XTJADGHTDPRYFZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.4, ALogP 3.29, HBA 7, HBD 2, PSA 88.61, QED 0.66
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N(C)C)cc2OC)ncc1C#N
InChIKey: HVAIKPQFYPAVJA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 358.38, ALogP 2.37, HBA 7, HBD 2, PSA 103.17, QED 0.82
Compound (SMILES): CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c(F)c2OC)ncc1C(F)(F)F
InChIKey: YYMUVTWYISQEGK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.4, ALogP 3.29, HBA 7, HBD 2, PSA 88.61, QED 0.66
Compound (SMILES): CCNc1nc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H]3CO4)c(F)c2OC)ncc1C(F)(F)F
InChIKey: XSLRQDSLQLWJMJ-QWRGUYRKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LabChip Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 455.41, ALogP 3.43, HBA 7, HBD 2, PSA 88.61, QED 0.65
Compound (SMILES): COc1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1[N+](=O)[O-]
InChIKey: HLPYTHVNPSSCNQ-YRNVUSSQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 464.57, ALogP 6.7, HBA 4, HBD 0, PSA 55.61, QED 0.24
Compound (SMILES): COc1cccc(CCN2CCC(CC(=O)N[C@@H](c3ccc(F)cc3)C(C)C)CC2)c1
InChIKey: SDZMKMVQGRVBRL-AREMUKBSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using FLIPR in rat aortic A7r5 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 426.58, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC(CN(C[C@H](O)COc3ccc(C#N)cc3)C2)C1
InChIKey: FFDOXSIZJSGXOQ-ACBHZAAOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rabbit ventricular myocytes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 401.51, ALogP 2.49, HBA 6, HBD 1, PSA 86.03, QED 0.82
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: PCJVXTDIDUMIRR-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): CCOc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: PFTIAJNVYBMLPN-VBKZILBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.44, ALogP 1.44, HBA 7, HBD 1, PSA 96.94, QED 0.84
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: BEGOBRNYXOMFHQ-VBKZILBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.44, ALogP 1.6, HBA 6, HBD 1, PSA 87.71, QED 0.87
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(OC)c1F
InChIKey: QSASCCWLAFUFLW-RNODOKPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 398.44, ALogP 1.31, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C2CC2)c1Cl
InChIKey: ROYCEFARUPDTED-YCRPNKLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 410.91, ALogP 2.43, HBA 6, HBD 1, PSA 87.71, QED 0.84
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)c(F)cc3F)C2)nc(C)c1F
InChIKey: ITPNKZFHSOFLSJ-APBUJDDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.58
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(OC)c1F
InChIKey: ZSPKUYMLTMTYIK-JEOXALJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 436.39, ALogP 1.03, HBA 8, HBD 1, PSA 106.17, QED 0.76
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(OC)c1F
InChIKey: YKTCVVUFQFHGJT-JEOXALJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 436.39, ALogP 1.03, HBA 8, HBD 1, PSA 106.17, QED 0.76
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F
InChIKey: NAXGDHGFSCZYGN-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: CYEJSPJMRTVXJN-ORAYPTAESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.42, ALogP 1.05, HBA 7, HBD 1, PSA 96.94, QED 0.85
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cc(F)cc3F)C2)nc(C)c1F
InChIKey: HSJXPRRTZVPZMV-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.73
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cccc(C#N)c3)C2)nc(C2CC2)c1F
InChIKey: WBMPVZVSGVQMJZ-KSFYIVLOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 419.46, ALogP 1.79, HBA 7, HBD 1, PSA 111.5, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3F)C2)nc(C)c1F
InChIKey: NBQUUPYPQVTUSJ-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.41, ALogP 1.19, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(C)c1F
InChIKey: VUVKLOMPJFHDFF-ORAYPTAESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 402.41, ALogP 1.19, HBA 7, HBD 1, PSA 96.94, QED 0.83
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3F)C2)nc(C)c1Cl
InChIKey: VWBOQEDMLQMYHY-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 418.86, ALogP 1.7, HBA 7, HBD 1, PSA 96.94, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(C2CC2)c1Cl
InChIKey: ZHZQDOHUWJQPHD-YEJXKQKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 462.89, ALogP 2.41, HBA 7, HBD 1, PSA 96.94, QED 0.75
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3Cl)C2)nc(C)c1F
InChIKey: BDAWWEDGYKGFDO-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 436.85, ALogP 1.84, HBA 7, HBD 1, PSA 96.94, QED 0.79
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(C2CC2)c1F
InChIKey: WZXBTJNJZKMPFJ-LHSJRXKWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.44, ALogP 1.76, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)c(F)cc3F)C2)nc(OC)c1F
InChIKey: RERJADICXSVIRE-WVDJIFEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.41, ALogP 1.72, HBA 7, HBD 1, PSA 96.94, QED 0.56
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C)c1F
InChIKey: YBVHFBKWEBEMKU-IFXJQAMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.42, ALogP 1.35, HBA 6, HBD 1, PSA 87.71, QED 0.86