lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(-n2cccn2)nc(N)c1Br
InChIKey: HCOMUGNFBLXSBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 269.11, ALogP 1.05, HBA 6, HBD 2, PSA 81.65, QED 0.85
Compound (SMILES): Nc1nc(-n2cccn2)nc(NCC2CC2)c1Br
InChIKey: NVURDYXPWZOTGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 309.17, ALogP 1.83, HBA 6, HBD 2, PSA 81.65, QED 0.9
Compound (SMILES): CCSc1nc(-n2cccn2)nc(N)c1Br
InChIKey: VXYGLBSNBUIORN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.19, ALogP 2.12, HBA 6, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): CC(C)Sc1nc(-n2cccn2)nc(N)c1Br
InChIKey: SFZCZMOHXMUHDZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.21, ALogP 2.51, HBA 6, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): Nc1nc(-n2cccn2)nc(OCC(F)(F)F)c1Br
InChIKey: FWJUNYDCSATLOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.09, ALogP 1.95, HBA 6, HBD 1, PSA 78.85, QED 0.93
Compound (SMILES): Nc1nc(-n2cccn2)nc(-n2cccn2)c1Cl
InChIKey: NSIBZHWOMMEPMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 261.68, ALogP 1.08, HBA 7, HBD 1, PSA 87.44, QED 0.75
Compound (SMILES): N#Cc1c(N)nc(-n2cccn2)nc1-n1cccn1
InChIKey: IRLWKWMOWQSPSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 252.24, ALogP 0.3, HBA 8, HBD 1, PSA 111.23, QED 0.7
Compound (SMILES): Nc1nc(-c2nccs2)nc(-c2nccs2)c1Br
InChIKey: HPPADDHIDIGPDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competition Radioligand Binding Assay: Competition assays were carried out by incubation of membranes from hA1 receptors transfected to CHO cells, [3H]-DPCPX as radioligand, buffer (HEPES 20 mM (pH=7.4), 10 mM MgCl2, 100 mM NaCl, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 60 min at 25 C. R-PIA was used to determinate non-specific binding. Filter over Schleicher&Schuell GF/52 filters (pre-soaked 0.5% polyethylenimine) in a Brandel cell harvester. Unbound radioligand was removed with (3x 250 ul) HEPES 20 mM (pH=7.4), 100 mM NaCl and 10 mM MgCl2. Competition assays were carried out by incubation of membranes from hA2a receptors transfected to HeLa cells, [3H]ZM241385 as radioligand, buffer (50 mM Tris-HCl (pH=7.4), 10 mM MgCl2, 1 mM EDTA, 2 units/ml adenosine deaminase), and unlabelled ligand in a total volume of 0.2 ml for 30 min at 25 C. NECA was used to determinate non-specific binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 340.23, ALogP 3.07, HBA 7, HBD 1, PSA 77.58, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIKey: IQGWUVWAQXSQDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (SEQ ID NO:1), 10 mM MgAcetate and [gamma-33P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 5 ul of a 3% phosphoric acid solution. 10 ul of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 1.14, HBA 6, HBD 3, PSA 116, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1
InChIKey: GAAZJKMOIVSYQD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (SEQ ID NO:1), 10 mM MgAcetate and [gamma-33P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 5 ul of a 3% phosphoric acid solution. 10 ul of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 320.82, ALogP 4.13, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): NCC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: DWJDGCPTSJEFPC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition Assay: In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (SEQ ID NO:1), 10 mM MgAcetate and [gamma-33P-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 5 ul of a 3% phosphoric acid solution. 10 ul of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 391.4, ALogP 3.35, HBA 5, HBD 2, PSA 80.06, QED 0.71
Compound (SMILES): Cc1csc(NC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)n1
InChIKey: JHFMVNJTXHIDIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 343.39, ALogP 3.4, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN(c1cncnc1)c1cc(Cl)cc(C(=O)Nc2cccc(F)n2)c1
InChIKey: QXWXGTVYUFKGDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.78, ALogP 3.68, HBA 5, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): CN(c1cncnc1)c1cc(C(=O)Nc2cccc(Cl)n2)ccc1F
InChIKey: REEDXIZQVOCVDO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 357.78, ALogP 3.68, HBA 5, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): Cc1ccnc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
InChIKey: GCQMRMPNHPBXIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cc1nc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)sc1Br
InChIKey: YRZJRVLGAJFCTI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Metabotropic Glutamate Receptor Activity Assay: The utility of the compounds in accordance with the present invention as negative allosteric modulators of metabotropic glutamate receptor activity, in particular mGluR5 activity, can be demonstrated by methodology known in the art. Human embryonic kidney (HEK) cells transfected with rat or human mGluR5 were plated in clear bottom assay plates for assay in a Functional Drug Screening System (FDSS). The cells were loaded with a Ca2+-sensitive fluorescent dye (e.g., Fluo-4), and the plates were washed and placed in the FDSS instrument. Test compound was applied to cells 3 seconds after baseline readings were taken. Cells were incubated with the test compounds for 140 seconds and then stimulated with an EC20 concentration of an mGluR5 agonist (e.g., glutamate, 3,5-dihydroxyphenylglycine, or quisqualate); 60-80 seconds later an EC80 concentration of agonist was added and readings taken for an additional 40 seconds. Data were collected at 1 Hz. Negative allosteric modulation of the agonist.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.24, ALogP 4.19, HBA 6, HBD 1, PSA 77, QED 0.7
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)CCO3)ncc1C(F)(F)F
InChIKey: ZHXYZDZPLQEOBF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.78, ALogP 3.4, HBA 6, HBD 2, PSA 79.38, QED 0.82
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)N(C)C(=O)C(C)(C)O3)ncc1Cl
InChIKey: YRNHSUZCMBCPRA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 377.83, ALogP 3.06, HBA 7, HBD 2, PSA 88.61, QED 0.85
Compound (SMILES): CNc1nc(Nc2cc3oc(C(=O)N(C)C)cc3cc2OC)ncc1C(F)(F)F
InChIKey: JVOWNCWYCWEMDN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.37, ALogP 3.74, HBA 7, HBD 2, PSA 92.52, QED 0.66
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)n(C)c(=O)n3C)ncc1C(F)(F)F
InChIKey: JTBQSOITWIPAKO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.76, ALogP 3.12, HBA 7, HBD 2, PSA 76.77, QED 0.72
Compound (SMILES): CNc1nc(Nc2cc3oc(=O)n(C)c3cc2Cl)ncc1C(F)(F)F
InChIKey: XAHLCECLVUVWOW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.72, ALogP 3.38, HBA 7, HBD 2, PSA 84.98, QED 0.73
Compound (SMILES): CNc1nc(Nc2cc3nc(C)oc3cc2Cl)ncc1C(F)(F)F
InChIKey: UJGKVPASFSOSHW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.72, ALogP 4.38, HBA 6, HBD 2, PSA 75.87, QED 0.72
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)CN(C)C3=O)ncc1C(F)(F)F
InChIKey: FZWHIGMFGDFLCO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.33, ALogP 2.87, HBA 6, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)C3)ncc1Cl
InChIKey: GDXAMMHJRHGNOU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.2, ALogP 3.15, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)C3)ncc1C(F)(F)F
InChIKey: VZOGMVPYPPPATA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 371.75, ALogP 3.52, HBA 5, HBD 2, PSA 70.15, QED 0.86
Compound (SMILES): CNc1nc(Nc2ccc3c(c2OC)CN(C2CC2)C3=O)ncc1C(F)(F)F
InChIKey: IVJDOVAPPUHLKO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.37, ALogP 3.41, HBA 6, HBD 2, PSA 79.38, QED 0.81
Compound (SMILES): CNc1nc(Nc2ccc3c(c2OC)CN(C)C3=O)ncc1C(F)(F)F
InChIKey: GQYFSYZGBIUQLB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.33, ALogP 2.87, HBA 6, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)N(C)C(=O)C(C)(C)O3)ncc1C(F)(F)F
InChIKey: DBXZYKZBALKASK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.38, ALogP 3.42, HBA 7, HBD 2, PSA 88.61, QED 0.8
Compound (SMILES): CNc1nc(Nc2cc3oc(=O)[nH]c3cc2Cl)ncc1Cl
InChIKey: PDELIAMVWVPYOD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.14, ALogP 3, HBA 6, HBD 3, PSA 95.84, QED 0.68
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)C(=O)N(C)CC3)ncc1C(F)(F)F
InChIKey: JLUOKDONXAKPEB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.36, ALogP 2.92, HBA 6, HBD 2, PSA 79.38, QED 0.85
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)C(=O)N(C)CC3)ncc1C#N
InChIKey: GALXBJVKBQJFTO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 338.37, ALogP 1.77, HBA 7, HBD 2, PSA 103.17, QED 0.88
Compound (SMILES): CNc1nc(Nc2cc3cnn(C)c(=O)c3cc2OC)ncc1C(F)(F)F
InChIKey: KHXBUDGRNUIBNN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 380.33, ALogP 2.54, HBA 8, HBD 2, PSA 93.96, QED 0.72
Compound (SMILES): CCN1Cc2c(ccc(Nc3ncc(C(F)(F)F)c(NC)n3)c2OC)C1=O
InChIKey: ZONZCYNPXUSQCJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.36, ALogP 3.27, HBA 6, HBD 2, PSA 79.38, QED 0.83
Compound (SMILES): CNc1nc(Nc2ccc3c(c2OC)CN(C(C)(C)O)C3=O)ncc1C(F)(F)F
InChIKey: RCSBOKLSUAMGJK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.38, ALogP 2.97, HBA 7, HBD 3, PSA 99.61, QED 0.7
Compound (SMILES): CNc1nc(Nc2ccc3c(c2OC)CN(C2COC2)C3=O)ncc1C(F)(F)F
InChIKey: NWGVSMBKSOXUDD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.37, ALogP 2.64, HBA 7, HBD 2, PSA 88.61, QED 0.78
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)C(=O)N(C)C3)ncc1C(F)(F)F
InChIKey: LLBIWLGTMGAWGF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.33, ALogP 2.87, HBA 6, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N2CCOCC2)cn3C)ncc1C(F)(F)F
InChIKey: YQQBEASQSYQSRI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.87, ALogP 3.9, HBA 7, HBD 2, PSA 84.31, QED 0.6
Compound (SMILES): CNc1nc(Nc2cc3c(cc2OC)C(=O)N(CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: MQQLSSKQROJCKD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET. Assay conditions and materials used were as follows:Final Assay Conditions:GST-LRRK2 G2019S 10 nMEu-anti-GST-antibody 2 nMKinase tracer 236 8.5 nMKinase reaction time: 1 hourTemperature: ambientTotal volume: 15 ulDMSO 1%Materials:384 well proxiplates F black shallow well Perkin Elmer cat#6008260Kinase: LRRK2 G2019S Invitrogen cat #PV4882(LOT 567054A).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 425.41, ALogP 3.02, HBA 7, HBD 3, PSA 99.61, QED 0.65