lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1cccnc1
InChIKey: VEBUKNYMVIOHDY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 2.83, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccccn1
InChIKey: GSOPBMYPRHNYLY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 2.83, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: VZTUFVJCFFAAOI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.79, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3ccccn3)cnn12
InChIKey: UBOPAHWENVHZHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.48, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3cccnc3)cnn12
InChIKey: CPAJWIXALPOGFD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.52, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccn3)cnn12
InChIKey: QNKVWBFWDRUAEP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.52, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccc1
InChIKey: JDDTVQNFLWMOGF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 3.39, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccccc3)cnn12
InChIKey: HAPLKASOWVZPJW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Biochemical Assay for CK2 Activity: Purified CK2a2 (NP_001887; human full-length protein, GST tagged) from insect cells (final concentration 1.2 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and CK2 sub [RRRDDDSDDD] (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 3.13, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): CCOC(=O)Cc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2[nH]1
InChIKey: OISGGHMAUKHGMH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 3.46, HBA 5, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): O=c1c2c([nH]c3c(-c4ccccc4)c(-c4ccccc4)nn13)CCC2
InChIKey: JEEOOEVFCGCCHJ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 3.85, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: BLVVIFDPFZHYLP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 4.95, HBA 3, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)c(C)nn2c1=O
InChIKey: HXUSWWAXCBJMRR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.78, ALogP 3.52, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): COc1ccc(Cc2nn3c(=O)cc(C)[nH]c3c2-c2ccccc2)cc1
InChIKey: VHVXLXRQYLPCIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 3.6, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): COc1ccc(-c2nn3c(=O)cc(C(C)C)[nH]c3c2-c2ccccc2)cc1
InChIKey: UZHKCKDSCZGVRH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.49, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: UYPCVFBHDSUYSS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.72, ALogP 2.96, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3
InChIKey: UCNZBUKKRNGBSJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 299.76, ALogP 3.14, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=c1c2c([nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn13)CCC2
InChIKey: DZTSDJYOAXOCOA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 4.42, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): COCc1cc(=O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: CQXVGHAMTQQJOY-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.85, ALogP 4.08, HBA 4, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): CCCc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: PPACHXJPCSORHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.78, ALogP 3.6, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccccc3)c(Cc3ccccc3)nn12
InChIKey: OQPARRPBFWSFFU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.87, HBA 3, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CCCc1cc(=O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: KLZVFZOSQNKUSU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.88, ALogP 4.89, HBA 3, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1
InChIKey: JJLBPRLABPNPCD-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.67, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1nn2c(=O)c(C#N)c(-c3ccccc3)[nH]c2c1-c1ccccc1
InChIKey: BOMKWADMXCZVAC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.54, HBA 4, HBD 1, PSA 73.95, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: UOZPNLDGRRPWDX-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.89, ALogP 5.6, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: GUUWHOSUKOCRHG-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 456.89, ALogP 5.51, HBA 5, HBD 1, PSA 93.3, QED 0.28
Compound (SMILES): C[C@H]1CCc2cc(-c3nc(Cl)nc4[nH]ccc34)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: QTZREWXFIMJBHN-LBPRGKRZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.88, ALogP 4.67, HBA 5, HBD 3, PSA 102.34, QED 0.4
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O
InChIKey: ZPNZQVNPYMEKML-KRWDZBQOSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 424.5, ALogP 5.6, HBA 4, HBD 2, PSA 73.66, QED 0.44
Compound (SMILES): C[C@H]1CCc2cc(-c3nc(Cl)nc4ccsc34)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: ZWUZKCPHVDLAAI-LBPRGKRZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDHK1 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 451.94, ALogP 5.4, HBA 6, HBD 2, PSA 86.55, QED 0.4
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C)nc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BJIQNZYXWYUXEW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 505.58, ALogP 5.63, HBA 11, HBD 0, PSA 96.8, QED 0.28
Compound (SMILES): COc1cc(OCc2nc(-c3cccc(CO)c3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MVBZVIDGYJOWNV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 534.62, ALogP 5.72, HBA 11, HBD 1, PSA 104.14, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(Cl)nc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NUUVIYWKLAQTDU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 526, ALogP 5.97, HBA 11, HBD 0, PSA 96.8, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AUHROPMDFWDFRD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 568.66, ALogP 5.33, HBA 12, HBD 0, PSA 118.05, QED 0.24
Compound (SMILES): COc1cc(OCc2nc(N)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UUDBZRMHMRVHLK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.51, ALogP 4.15, HBA 11, HBD 1, PSA 109.93, QED 0.42
Compound (SMILES): COc1cc(OCc2nc(N3CC4CCC(C3)O4)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YDLUCTVUUDEGBX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 539.64, ALogP 4.93, HBA 12, HBD 0, PSA 96.38, QED 0.29
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 513.6, ALogP 4.4, HBA 12, HBD 0, PSA 96.38, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(N3CCC4(CC3)OCCO4)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GBTPSLPMUMGGLO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 555.64, ALogP 4.6, HBA 13, HBD 0, PSA 105.61, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2c(-c3ccccc3)c(Cc3ccccc3)nn12
InChIKey: SNTILYGOIGSXJU-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.45, ALogP 4.95, HBA 3, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): COc1ccc(-c2c(Cc3ccccc3)nn3c(=O)cc(-c4ccccc4)[nH]c23)cc1
InChIKey: IQVXNFMSCHKFJA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 4.96, HBA 4, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): Cc1[nH]c2c(-c3ccc(Cl)cc3)cnn2c(=O)c1Cc1ccccc1
InChIKey: JALASGSZXXYNAM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 349.82, ALogP 4.24, HBA 3, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: JCKYOIPBDDCHEG-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.79, ALogP 4.23, HBA 5, HBD 1, PSA 93.3, QED 0.42
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O
InChIKey: NULXZQHTQSFRHZ-JOCHJYFZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.93, ALogP 5.25, HBA 6, HBD 2, PSA 99.44, QED 0.4
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCCCC3)nc2c1
InChIKey: CRNBFDSASPQSIZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 4.38, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1
InChIKey: JFVNRPQVVVJISO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PASK ATP Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (2 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 443.93, ALogP 6.03, HBA 4, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCOCC3)nc2c1
InChIKey: RVIHPCCTLCBNIH-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 335.36, ALogP 2.83, HBA 5, HBD 1, PSA 75.55, QED 0.79
Compound (SMILES): CN1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: WQLHETUGEZSAQT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 3.14, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: TWTQQTMBJLBKKS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 3.82, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccn4)CC3)nc2c1
InChIKey: ALUNRJJRXDRTNS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 412.45, ALogP 3.11, HBA 7, HBD 1, PSA 95.34, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIKey: ZPXWVIFNUUUDPR-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 4.74, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc5ccccc5n4)CC3)nc2c1
InChIKey: SGEDGUNHRNELJK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Biochemical Assay: Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 g of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 461.53, ALogP 4.87, HBA 6, HBD 1, PSA 82.45, QED 0.41