lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NCC2CC2)n1
InChIKey: WEEPYCNFFCPWGY-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 417.9, ALogP 3.18, HBA 7, HBD 2, PSA 88.61, QED 0.71
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NC2CCC2)n1
InChIKey: VEAOUTVVLDJKJA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 417.9, ALogP 3.32, HBA 7, HBD 2, PSA 88.61, QED 0.74
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2O)ncc1Cl
InChIKey: JPNYRSWOEYBQPP-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 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 363.81, ALogP 2.09, HBA 7, HBD 3, PSA 99.61, QED 0.72
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(Br)c(OC)n3)c(OC)c2)CC1
InChIKey: MCHRGWRYQYWQBX-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 450.34, ALogP 2.78, HBA 7, HBD 1, PSA 79.82, QED 0.73
Compound (SMILES): COc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2CCC2)ncc1Br
InChIKey: MMWRDRDPGBVJCQ-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 463.33, ALogP 3.4, HBA 7, HBD 1, PSA 85.81, QED 0.7
Compound (SMILES): CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: RHGXJDWDODLUCU-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 409.85, ALogP 2.93, HBA 7, HBD 2, PSA 88.61, QED 0.76
Compound (SMILES): COc1cc(C(=O)N2CC(N3CCOCC3)C2)ccc1Nc1ncc(Br)c(OC)n1
InChIKey: BUCCHAGWQWEJOP-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.35, ALogP 2.16, HBA 8, HBD 1, PSA 89.05, QED 0.68
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CC(N4CCOCC4)C3)cc2OC)ncc1Cl
InChIKey: FQLFTHJUFQALPE-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.91, ALogP 2.08, HBA 8, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NC2(C)CCC2)n1
InChIKey: SLNKUFFAGKBUGW-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 431.92, ALogP 3.71, HBA 7, HBD 2, PSA 88.61, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NCC2CCOC2)n1
InChIKey: UXPWORMTIRDNKG-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.92, ALogP 2.8, HBA 8, HBD 2, PSA 97.84, QED 0.67
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(I)c(OC)n1
InChIKey: KLOMOTVXMWDMTA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 470.27, ALogP 2.31, HBA 7, HBD 1, PSA 85.81, QED 0.67
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NCCC2CC2)n1
InChIKey: BAFGTAQHMVTSRT-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 431.92, ALogP 3.57, HBA 7, HBD 2, PSA 88.61, QED 0.66
Compound (SMILES): COCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: DJTLEMQRPQZRDL-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 421.89, ALogP 2.41, HBA 8, HBD 2, PSA 97.84, QED 0.63
Compound (SMILES): COCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OCC(F)(F)F)ncc1Cl
InChIKey: IZQWTEMRRWUXDU-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 489.88, ALogP 3.35, HBA 8, HBD 2, PSA 97.84, QED 0.52
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2Cl)ncc1Cl
InChIKey: TWXDTEAEJDFOLD-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 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.25, ALogP 3.04, HBA 6, HBD 2, PSA 79.38, QED 0.85
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1OC
InChIKey: GYLZNESTPJNVDB-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 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.41, ALogP 1.75, HBA 8, HBD 2, PSA 97.84, QED 0.79
Compound (SMILES): COCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br
InChIKey: IAOLIVIEEKNOBQ-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.32, ALogP 2.49, HBA 8, HBD 1, PSA 95.04, QED 0.59
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N(C)C)cc2Cl)ncc1Cl
InChIKey: ZEKIDXFZWWVVSW-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 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 370.24, ALogP 3.28, HBA 6, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(N)=O)cc2Cl)ncc1Cl
InChIKey: LELOYAUFRZLRRW-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 342.19, ALogP 2.68, HBA 6, HBD 3, PSA 102.16, QED 0.77
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NCCO)cc2Cl)ncc1Cl
InChIKey: YJTQFNBZGPUXBR-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 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.24, ALogP 2.3, HBA 7, HBD 4, PSA 108.4, QED 0.58
Compound (SMILES): CNC(=O)c1cc(Cl)c(Nc2ncc(Cl)c(NC)n2)cc1OC
InChIKey: UMVRTIPDIBBKTR-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 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 356.21, ALogP 2.94, HBA 6, HBD 3, PSA 88.17, QED 0.76
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(F)(F)CC3)cc2Cl)ncc1Cl
InChIKey: DVZGLVYBPNQKTL-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 446.29, ALogP 4.45, HBA 6, HBD 2, PSA 79.38, QED 0.71
Compound (SMILES): CCNc1nc(Nc2cc(OC)c(C(=O)NC3CC3)cc2Cl)ncc1C(F)(F)F
InChIKey: QCVZZFJRFBWQPH-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 429.83, ALogP 4.23, HBA 6, HBD 3, PSA 88.17, QED 0.61
Compound (SMILES): CCNc1nc(Nc2cc(OC)c(C(=O)NCCOC)cc2Cl)ncc1C(F)(F)F
InChIKey: HUMIQRYTEJRFMY-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 447.85, ALogP 3.71, HBA 7, HBD 3, PSA 97.4, QED 0.5
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCNCC3)cc2Cl)ncc1Cl
InChIKey: YXUJHGAJPDHVIW-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.29, ALogP 2.62, HBA 7, HBD 3, PSA 91.41, QED 0.7
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(N(C)C)CC3)cc2Cl)ncc1Cl
InChIKey: BLBQRYNYKACBEQ-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.37, ALogP 3.74, HBA 7, HBD 2, PSA 82.62, QED 0.69
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(O)C3)cc2Cl)ncc1Cl
InChIKey: ZVVOOQDQQIQEIR-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.28, ALogP 2.78, HBA 7, HBD 3, PSA 99.61, QED 0.69
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NC3COC3)cc2Cl)ncc1Cl
InChIKey: KEGYLSJIMRFLBU-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 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 398.25, ALogP 2.71, HBA 7, HBD 3, PSA 97.4, QED 0.69
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NC3CC3)cc2Cl)ncc1C(F)(F)F
InChIKey: SVGSIDSVUKICPX-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 415.8, ALogP 3.83, HBA 6, HBD 3, PSA 88.17, QED 0.66
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1Cl
InChIKey: WEDOXXMUSWVXBX-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 439.35, ALogP 3.4, HBA 7, HBD 3, PSA 91.41, QED 0.64
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCCC3)cc2Cl)ncc1Cl
InChIKey: OGHYSYIUTCFKEG-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 396.28, ALogP 3.81, HBA 6, HBD 2, PSA 79.38, QED 0.8
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NC(C)(C)C)cc2Cl)ncc1Cl
InChIKey: QCCXEYWLXVQCHJ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.29, ALogP 4.11, HBA 6, HBD 3, PSA 88.17, QED 0.7
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N(C)C)cc2Cl)ncc1C(F)(F)F
InChIKey: RYUMJZRWRQOTTP-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 403.79, ALogP 3.64, HBA 6, HBD 2, PSA 79.38, QED 0.79
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(O)CC3)cc2Cl)ncc1Cl
InChIKey: QSZPVHGURHNFQY-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 426.3, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.68
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCOC(CO)C3)cc2Cl)ncc1Cl
InChIKey: LCPONAFMFFKFQE-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 442.3, ALogP 2.41, HBA 8, HBD 3, PSA 108.84, QED 0.63
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N(C)CCO)cc2Cl)ncc1Cl
InChIKey: NGLDYZWCVZJFMH-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 400.27, ALogP 2.64, HBA 7, HBD 3, PSA 99.61, QED 0.66
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCCOCC3)cc2Cl)ncc1Cl
InChIKey: SDPPYVQMWRPUJD-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 426.3, ALogP 3.44, HBA 7, HBD 2, PSA 88.61, QED 0.76
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(C#N)CC3)cc2Cl)ncc1Cl
InChIKey: BDXRRBPTVRVEOZ-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 435.32, ALogP 3.95, HBA 7, HBD 2, PSA 103.17, QED 0.73
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CC(O)C3)cc2Cl)ncc1Cl
InChIKey: FCKGVCNTDVNMQT-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 398.25, ALogP 2.39, HBA 7, HBD 3, PSA 99.61, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NC3(C#N)CC3)cc2Cl)ncc1Cl
InChIKey: OBLXOUAUTIYNEG-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 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 407.26, ALogP 3.36, HBA 7, HBD 3, PSA 111.96, QED 0.67
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(C#N)C3)cc2Cl)ncc1Cl
InChIKey: AYVFLSNQXLUCQJ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 421.29, ALogP 3.56, HBA 7, HBD 2, PSA 103.17, QED 0.76
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2Cl)ncc1Cl
InChIKey: BLKBODJVNKHYKY-PHIMTYICSA-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 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 439.35, ALogP 3.4, HBA 7, HBD 3, PSA 91.41, QED 0.66
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1C(F)(F)F
InChIKey: BZNBLAGOAMMSPJ-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.9, ALogP 3.77, HBA 7, HBD 3, PSA 91.41, QED 0.59
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NC3COC3)cc2Cl)ncc1C(F)(F)F
InChIKey: FBPSUQOADZEFOW-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 431.8, ALogP 3.07, HBA 7, HBD 3, PSA 97.4, QED 0.65
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)NCC(C)(C)O)cc2Cl)ncc1C(F)(F)F
InChIKey: PAMMNSFLHZTMBM-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.85, ALogP 3.44, HBA 7, HBD 4, PSA 108.4, QED 0.51
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCNCC3)cc2Cl)ncc1C(F)(F)F
InChIKey: GWLYBYJENNGYNK-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 444.85, ALogP 2.99, HBA 7, HBD 3, PSA 91.41, QED 0.65
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(C#N)C3)cc2Cl)ncc1C(F)(F)F
InChIKey: MKSBCZUJGFDYBI-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 454.84, ALogP 3.93, HBA 7, HBD 2, PSA 103.17, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(F)c(C(=O)N3CCC(C#N)C3)cc2OC)ncc1C(F)(F)F
InChIKey: FDCGFXALPGEVOF-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 438.39, ALogP 3.41, HBA 7, HBD 2, PSA 103.17, QED 0.69
Compound (SMILES): CNC(=O)c1cc(OC)c(Nc2ncc(C(F)(F)F)c(NC)n2)cc1F
InChIKey: HVHAMWXUXMYXOM-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 373.31, ALogP 2.79, HBA 6, HBD 3, PSA 88.17, QED 0.7
Compound (SMILES): CNc1nc(Nc2cc(OC)c(C(=O)N(C)CC(C)(C)O)cc2Cl)ncc1C(F)(F)F
InChIKey: MKVBJYAVOCCVDM-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 461.87, ALogP 3.79, HBA 7, HBD 3, PSA 99.61, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(C2CC2)c(OC)n1
InChIKey: BLZQIKJDLJOLFJ-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 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.44, ALogP 2.59, HBA 7, HBD 1, PSA 85.81, QED 0.82
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(C)=O
InChIKey: KTEHPPYOVCQMSX-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 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.42, ALogP 1.95, HBA 8, HBD 2, PSA 105.68, QED 0.73
Compound (SMILES): COCCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1Br
InChIKey: MSQZASPWSZTZOB-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 484.33, ALogP 2.66, HBA 8, HBD 2, PSA 97.84, QED 0.55
Compound (SMILES): COCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)ncc1Br
InChIKey: XHPSYKIDNQSFSH-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 494.39, ALogP 3.3, HBA 8, HBD 2, PSA 97.84, QED 0.51
Compound (SMILES): COCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2CCC2)ncc1Cl
InChIKey: JYQYDHRRJBTPQY-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 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 462.93, ALogP 3.3, HBA 8, HBD 1, PSA 95.04, QED 0.57