lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC2(C=C(c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)C2)CC1
InChIKey: CVDOMISMJVCMHM-SQMWVJLWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition Assay of Human Cathepsin K: Materials: Microtiterplates (Optiplate-384 F were purchased from PerkinElmer (Prod. No. 6007270). The substrate Z-Gly-Pro-Arg-AMC was from Biomol (Prod.-No. P-142). L-Cysteine (Prod. No. 168149) was from Sigma. Sodium acetate was from Merck (Prod.-No. 6268.0250), EDTA was from Fluka (Prod.-No. 03680). The inhibitor E-64 was purchased from Sigma (Prod.-No. E3132). The recombinant human Cathepsin K proenzyme was purchased from Biomol (Prod. No. SE-367). All other materials were of highest grade commercially available. The following buffers were used: Activation buffer: 32.5 mM sodium acetate, adjusted to pH 3.5 with HCl; Assay buffer: 150 mM sodium acetate, 4 mM EDTA, 20 mM L-Cysteine, adjusted to pH 5.5 with HCl, Assay conditions: To activate the proenzyme, 5 μl procathepsin K were mixed with 1 ul activation buffer, and incubated at room temperature for 30 min. 5 μL test compound (final concentration 0.1 nM to 100 μM) in aqua bidest (containing 4% DMSO, final DMSO concentration 1%) were mixed with 10 uL of Cathepsin K in assay buffer (final concentration 2 ng/μL) and incubated for 10 min. Then 5 μL of substrate in assay buffer (final concentration 12.5 μM) were added. The plates were then incubated at room temperature for 60 min. Then, the reaction was stopped by adding 10 μL of E64 in assay buffer (final concentration 1 μM). The fluorescence in the wells was determined using a Molecular Devices SpectraMax M5 Fluorescence Reader (Ex 360 nm, Em 460 nm). Each assay microtiter plate contains wells with vehicle controls (1% DMSO in bidest) as reference for non-inhibited enzyme activity (100% Ctl; high values) and wells with inhibitor (E64 in bidest+1% DMSO, final concentration 1 μM) as controls for background fluorescence (0% Ctl; low values). The analysis of the data was performed by calculating the percentage of fluorescence in the presence of test compound in comparison to the fluorescence of the vehicle control after subtracting the background fluorescence: (RFU(sample)−RFU(background))*100/(RFU(control)−RFU(background)).
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.55, ALogP 3.02, HBA 4, HBD 2, PSA 68.16, QED 0.77
Compound (SMILES): NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: ZTBLMRQYSTZEMI-RCDICMHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 uL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON X-100, 1 mg/mL Bovine Serum Albumin, and 15 uM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen uL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h.
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 467.51, ALogP 2.8, HBA 8, HBD 2, PSA 109.39, QED 0.61
Compound (SMILES): NC1=N[C@@]2(c3cccc(NC(=O)c4cnc(CO)cn4)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: DIMKSDGXKNXQSU-RCDICMHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 uL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON X-100, 1 mg/mL Bovine Serum Albumin, and 15 uM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen uL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h.
Measurement: IC50 = 0.482 nM (pChEMBL 9.319999694824219)
Descriptors: MW 480.53, ALogP 1.54, HBA 10, HBD 3, PSA 142.51, QED 0.5
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: RNPOMBJFPXUWGB-YTEVENLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 μL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON® X-100, 1 mg/mL Bovine Serum Albumin, and 15 μM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen μL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h. The RFU at the end of incubation is recorded with the same excitation and emission settings used at time 0. The difference of the RFU at time 0 and the end of incubation is representative of the activity of BACE1 under the compound treatment.
Measurement: IC50 = 0.603 nM (pChEMBL 9.220000267028809)
Descriptors: MW 485.5, ALogP 2.93, HBA 8, HBD 2, PSA 109.39, QED 0.58
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(CO)cn4)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: QCXNZLHREXOUDA-YTEVENLXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 uL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON X-100, 1 mg/mL Bovine Serum Albumin, and 15 uM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen uL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h.
Measurement: IC50 = 0.569 nM (pChEMBL 9.239999771118164)
Descriptors: MW 498.52, ALogP 1.68, HBA 10, HBD 3, PSA 142.51, QED 0.48
Compound (SMILES): [C-]#[N+]c1ccc(C(=O)Nc2cccc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1
InChIKey: DSGIWSNNBLTVRA-NPMXOYFQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 uL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON X-100, 1 mg/mL Bovine Serum Albumin, and 15 uM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen uL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 474.53, ALogP 3.21, HBA 8, HBD 2, PSA 113.75, QED 0.56
Compound (SMILES): NC1=N[C@@]2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: KEPOOTXKSNZTNN-WHEQGISXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 uL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON X-100, 1 mg/mL Bovine Serum Albumin, and 15 uM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen uL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h.
Measurement: IC50 = 0.739 nM (pChEMBL 9.130000114440918)
Descriptors: MW 485.5, ALogP 2.93, HBA 8, HBD 2, PSA 109.39, QED 0.58
Compound (SMILES): [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)nc1
InChIKey: QSJPABCOZGEIEO-NPMABZOXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 uL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON X-100, 1 mg/mL Bovine Serum Albumin, and 15 uM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen uL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h.
Measurement: IC50 = 0.358 nM (pChEMBL 9.449999809265137)
Descriptors: MW 492.52, ALogP 3.35, HBA 8, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: LNRQLHAIEKKCPQ-SAHAZLINSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay
Measurement: IC50 = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 503.49, ALogP 3.07, HBA 8, HBD 2, PSA 109.39, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3nc(-c4cccc(O)c4)[nH]c3n2)C[C@H](C)O1
InChIKey: VZMACCZUZHFZEC-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.48, ALogP 2.18, HBA 8, HBD 2, PSA 99.63, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)c1
InChIKey: LHDDJVLSHMJNRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 381.44, ALogP 2, HBA 7, HBD 2, PSA 86.74, QED 0.72
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3ccnc4[nH]ccc34)[nH]c2n1
InChIKey: YLOCTAWZZXJSJN-KBPBESRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 434.5, ALogP 2.35, HBA 8, HBD 2, PSA 108.08, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3ccc(F)c(CO)c3)nc12
InChIKey: CWQWCVCZQYDZSG-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.47, ALogP 1.71, HBA 8, HBD 2, PSA 99.63, QED 0.65
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCC(F)(F)CC2)nc2[nH]c(-c3ccnc4[nH]ccc34)nc12
InChIKey: OXNXROCMKAOQPG-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 454.49, ALogP 3.36, HBA 7, HBD 2, PSA 98.85, QED 0.49
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3ccc4[nH]c(=O)[nH]c4c3)[nH]c2n1
InChIKey: HBEQHZQYKVYGEC-STQMWFEESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 450.5, ALogP 1.64, HBA 8, HBD 3, PSA 128.05, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3[nH]2)cc1CO
InChIKey: SXNLIWCUBYOYCB-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 454.53, ALogP 1.97, HBA 9, HBD 2, PSA 108.86, QED 0.6
Compound (SMILES): c1cc(-c2nc3c(N4CC5CCC(C4)O5)nc(N4CCOCC4)nc3[nH]2)c2cc[nH]c2c1
InChIKey: KRYOJFZBIQYOHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 431.5, ALogP 2.71, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3c(N4CCOC[C@@H]4C)nc(N4CCOCC4)nc3[nH]2)cc1C(=O)O
InChIKey: HNTBJDRLVQNBKM-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 454.49, ALogP 1.79, HBA 9, HBD 2, PSA 125.93, QED 0.59
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cc(CO)ccc3Cl)nc12
InChIKey: JVNUUIKGGAZSOR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.92, ALogP 2.23, HBA 8, HBD 2, PSA 99.63, QED 0.63
Compound (SMILES): NCc1cc(-c2nc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)ccn1
InChIKey: FWDOTLLHHOPXEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.46, ALogP 0.55, HBA 9, HBD 2, PSA 118.31, QED 0.65
Compound (SMILES): CC(O)c1cc(-c2nc3c(N4CCOC[C@@H]4C)nc(N4CCOCC4)nc3[nH]2)ccn1
InChIKey: BEYGUGXOWUDVRK-LSLKUGRBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.49, ALogP 1.53, HBA 9, HBD 2, PSA 112.52, QED 0.64
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cnc4cc[nH]c4c3)nc12
InChIKey: LBPTYQCUZDBNJO-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.48, ALogP 1.96, HBA 8, HBD 2, PSA 108.08, QED 0.52
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3ccc4cc[nH]c4c3)[nH]c2n1
InChIKey: UOJYDROKRRUPFT-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1
InChIKey: BYPBFDASESWSQG-HUUCEWRRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCC(O)CC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
InChIKey: UEYSRNFLKQULSV-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 433.52, ALogP 2.69, HBA 7, HBD 3, PSA 106.19, QED 0.46
Compound (SMILES): COc1cc(CO)cc(-c2nc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3[nH]2)c1
InChIKey: RQQODQBXZJNYJU-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.53, ALogP 1.97, HBA 9, HBD 2, PSA 108.86, QED 0.6
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1
InChIKey: BYPBFDASESWSQG-LSDHHAIUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc(-c3cc(CO)ccc3F)[nH]c2n1
InChIKey: MXVIMDXYEAFHOH-ZIAGYGMSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.5, ALogP 2.1, HBA 8, HBD 2, PSA 99.63, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
InChIKey: BEVPZSCSVBGHBS-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.49, ALogP 2.56, HBA 7, HBD 2, PSA 95.19, QED 0.53
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3ccc4cc[nH]c4c3)nc12
InChIKey: GKWDEEDUAOXXQS-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 419.49, ALogP 2.56, HBA 7, HBD 2, PSA 95.19, QED 0.53
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1
InChIKey: BYPBFDASESWSQG-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
InChIKey: BEVPZSCSVBGHBS-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 419.49, ALogP 2.56, HBA 7, HBD 2, PSA 95.19, QED 0.53
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3ccc4cc[nH]c4c3)nc12
InChIKey: GKWDEEDUAOXXQS-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.49, ALogP 2.56, HBA 7, HBD 2, PSA 95.19, QED 0.53
Compound (SMILES): COC1CCN(c2nc(N3CCOCC3)c3nc(-c4cccc5[nH]ccc45)[nH]c3n2)CC1
InChIKey: KRXHAQBOIOEJDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): c1cc(-c2nc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)c2cc[nH]c2c1
InChIKey: IEEZPCDISDDNHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Assay: PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-a-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under nitrogen beam. It was then resuspended in 3% OctylGlucoside (OG) by vortexing and stored at 4 C. The KinaseGlo Luminescent Kinase Assay (Promega, Madison/WI, USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.5 uL of a mix of PI/OG with the PI3K subtype were added (Table 1). Kinase reactions were started by addition of 5 ul of ATP-mix containing in a final volume 10 uL 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 uM ATP, and occurred at room temperature. Reactions were stopped with 10 ul of KinaseGlo and plates were read 10 mins later in a Synergy2 reader.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.46, ALogP 2.17, HBA 7, HBD 2, PSA 95.19, QED 0.54