lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccc(Cl)cn3)C4)n[nH]c2c1
InChIKey: NBNOFUPLFKGRKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.96, ALogP 5.27, HBA 5, HBD 3, PSA 110.79, QED 0.3
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccc(C#N)nc3)C4)n[nH]c2c1
InChIKey: CBDZNHOSOBRSLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 507.53, ALogP 4.49, HBA 6, HBD 3, PSA 134.58, QED 0.33
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccc(C#N)nc3)CC4)n[nH]c2c1
InChIKey: JKPKXOJVLVPVGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.56, ALogP 4.53, HBA 6, HBD 3, PSA 134.58, QED 0.32
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3ccc5ncccc5c3)C4)n[nH]c2c1
InChIKey: JXNAGSCGTVRAMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 518.6, ALogP 6.13, HBA 5, HBD 3, PSA 93.72, QED 0.26
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3ccc(O)cc3)C4)n[nH]c2c1
InChIKey: UZIVDRCZNBXXGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 483.55, ALogP 5.29, HBA 5, HBD 4, PSA 101.06, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3cccc(O)c3)C4)n[nH]c2c1
InChIKey: YVEQWPPXQAXRMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 483.55, ALogP 5.29, HBA 5, HBD 4, PSA 101.06, QED 0.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3ccnc(C#N)c3)C4)n[nH]c2c1
InChIKey: SRZZXNCJXPKTBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.55, ALogP 4.85, HBA 6, HBD 3, PSA 117.51, QED 0.32
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3cccc(OC)c3)C4)n[nH]c2c1
InChIKey: ABULGBATIHPEIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 497.57, ALogP 5.59, HBA 5, HBD 3, PSA 90.06, QED 0.28
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3cnc5ccccc5c3)C4)n[nH]c2c1
InChIKey: KMVWVUJNPYIYKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 518.6, ALogP 6.13, HBA 5, HBD 3, PSA 93.72, QED 0.26
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3ccc(Oc5ccccc5)nc3)C4)n[nH]c2c1
InChIKey: LSNDYOBOEPMJKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 560.63, ALogP 6.77, HBA 6, HBD 3, PSA 102.95, QED 0.2
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3cccnc3C#N)C4)n[nH]c2c1
InChIKey: OUXDZPGOOLCXHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 493.55, ALogP 4.85, HBA 6, HBD 3, PSA 117.51, QED 0.32
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC(F)(F)F)ccc34)nc2C1
InChIKey: BFMKOFWLWUPHSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 553.49, ALogP 5.91, HBA 4, HBD 3, PSA 97.9, QED 0.24
Compound (SMILES): Oc1cc(CC(F)(F)F)c(-c2ccc3c(-c4nc5c([nH]4)CCN(Cc4ccccc4)C5)n[nH]c3c2)cc1F
InChIKey: JBVDUANFDSHNRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 521.52, ALogP 6.13, HBA 4, HBD 3, PSA 80.83, QED 0.24
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3ccc(Cl)cn3)CC4)n[nH]c2c1
InChIKey: GWBVSOLJLGZYCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 530.99, ALogP 5.32, HBA 5, HBD 3, PSA 110.79, QED 0.29
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4cc(C(=O)c5ccc(Oc6ccccc6F)cc5OCC(C)NN)cnc4[nH]3)n[nH]c2c1
InChIKey: GWKQJEUWCULNQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 675.7, ALogP 6.97, HBA 9, HBD 5, PSA 164.06, QED 0.06
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4cc(Cc5ccc(N6C=CC=CC6)nc5)cnc4[nH]3)n[nH]c2c1
InChIKey: MFQQSENHQUNYRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 543.61, ALogP 6.45, HBA 6, HBD 3, PSA 106.61, QED 0.22
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4cc(Cc5ccc6c(n5)NCC=C6)cnc4[nH]3)n[nH]c2c1
InChIKey: AHQAEMYOKGZVTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.57, ALogP 6, HBA 6, HBD 4, PSA 115.4, QED 0.22
Compound (SMILES): O=C(c1cnc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC(F)(F)F)ccc34)nc2c1)c1cnc(N2CCCCC2)cn1
InChIKey: ZYCGBXSNJFHTGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: High ATP Caliper Endpoint Assay: JAK3 enzyme (Invitrogen) stock solution is made up at 4.1 uM in sterile water. JAK3 enzyme stock is diluted to 2 nM in assay buffer (10 mM HEPES free acid pH 7.5, 10 mM HEPES free base pH 7.5, 10 mM MgCL2, 0.0005% Tween-20, 0.01% BSA) containing 2 mM DTT (all supplied by Sigma). ATP is made up at 10 mM stock in sterile water and diluted to 800 uM in assay buffer. Peptide (American peptide company) is made up at 30 mM in 100% DMSO and diluted to 3 uM in assay buffer. Stop buffer comprises 140 mM HEPES, 22.5 mM EDTA (Sigma) and 0.15% coating reagent (Caliper Life Sciences).Assays are performed in Greiner polypropylene 384 well plates. Following compound preparation within the plate 10 ul of enzyme in assay buffer containing DTT is added using a Multidrop Micro. Final assay concentration of enzyme is 1 nM. Compound and enzyme are pre-incubated for 60 minutes at room temperature using low evaporation lids before addition of 10 ul ATP/peptide mixture in assay buffer.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 616.58, ALogP 6.13, HBA 8, HBD 3, PSA 136.57, QED 0.15
Compound (SMILES): COc1c(OCC(O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: YTWYXKYMMKOBOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 9.92 nM (pChEMBL 8)
Descriptors: MW 480.53, ALogP 0.66, HBA 10, HBD 2, PSA 121.11, QED 0.59
Compound (SMILES): COc1c(OCC(O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1ccc(N)nc1)N1CCN=C21
InChIKey: AGWIIQQMDMLFGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.54, ALogP 0.24, HBA 11, HBD 3, PSA 147.13, QED 0.49
Compound (SMILES): COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: YTWYXKYMMKOBOM-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 480.53, ALogP 0.66, HBA 10, HBD 2, PSA 121.11, QED 0.59
Compound (SMILES): COc1c(OC[C@H](O)CN2C[C@@H](C)O[C@@H](C)C2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: GEQKWLXMUYPOJC-HLLBOEOZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 524.58, ALogP 0.41, HBA 12, HBD 3, PSA 160.02, QED 0.46
Compound (SMILES): COc1c(OC[C@@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: YTWYXKYMMKOBOM-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 480.53, ALogP 0.66, HBA 10, HBD 2, PSA 121.11, QED 0.59
Compound (SMILES): COc1c(OC[C@H](O)CN2C[C@@H](C)O[C@@H](C)C2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: MKDJNNDENDJJGM-ZIFCJYIRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 508.58, ALogP 1.43, HBA 10, HBD 2, PSA 121.11, QED 0.58
Compound (SMILES): COc1c(OC[C@H](O)CN2CC3CCC(C2)O3)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: YEUUIEHWMHTIHM-LMDPOFIKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 506.56, ALogP 1.19, HBA 10, HBD 2, PSA 121.11, QED 0.57
Compound (SMILES): COc1c(OC[C@H](O)CN2CCC2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21
InChIKey: FEJHZYUTYOHEOO-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.53, ALogP 1.34, HBA 9, HBD 2, PSA 111.88, QED 0.64
Compound (SMILES): COc1c(OC[C@H](O)CN2C[C@@H](C)O[C@@H](C)C2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21
InChIKey: WIDPGDQTRDGSJC-ZIFCJYIRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 522.61, ALogP 1.74, HBA 10, HBD 2, PSA 121.11, QED 0.56
Compound (SMILES): COc1c(OC[C@H](O)CN2CC3CCC(C2)O3)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
InChIKey: HMUFSTPYKHDNFV-KLAILNCOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 522.57, ALogP 0.16, HBA 12, HBD 3, PSA 160.02, QED 0.46
Compound (SMILES): COc1c(OC[C@H](O)CN2C[C@@H](C)O[C@@H](C)C2)ccc2c1N=C(NC(=O)c1cncs1)N1CCN=C21
InChIKey: HQKUUVBONVEHGN-OWCLPIDISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 514.61, ALogP 1.49, HBA 11, HBD 2, PSA 121.11, QED 0.57
Compound (SMILES): COc1c(OC[C@H](O)CN2CCC2)ccc2c1N=C(NC(=O)c1cncs1)N1CCN=C21
InChIKey: ALZWNWHIODHKDF-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.53, ALogP 1.09, HBA 10, HBD 2, PSA 111.88, QED 0.64
Compound (SMILES): COc1c(OCC(O)CN2CCSCC2)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: SWKZUZVGJULEAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 9.96 nM (pChEMBL 8)
Descriptors: MW 496.59, ALogP 1.37, HBA 10, HBD 2, PSA 111.88, QED 0.59
Compound (SMILES): COc1c(OCC(O)CN(C)C)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: ZVUFDJMMHRDAHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 438.49, ALogP 0.88, HBA 9, HBD 2, PSA 111.88, QED 0.66
Compound (SMILES): COc1c(OC[C@H](O)CN(C)C)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: ZVUFDJMMHRDAHB-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 438.49, ALogP 0.88, HBA 9, HBD 2, PSA 111.88, QED 0.66
Compound (SMILES): COc1c(OC[C@H](O)CN(C(C)C)C(C)C)ccc2c1N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: FZMALJSPCZJYPH-LJQANCHMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 494.6, ALogP 2.44, HBA 9, HBD 2, PSA 111.88, QED 0.55
Compound (SMILES): COc1c(OC[C@H](O)CN(C(C)C)C(C)C)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21
InChIKey: RQQIKIRFUHHNNF-LJQANCHMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: HTRF Assay: As reagents for the kinase reaction itself and the quantification of the reaction product, the PI3-Kinase HTRF Assay kit from Millipore (#33-017) was used. With this kit the phosphatidylinositol 3,4,5-trisphosphate (PIP3) generated in the kinase reaction is detected by displacement of a biotinylated ligand from an energy transfer complex consisting of a Europium-labeled anti-GST monoclonal antibody, a GST-tagged PH domain, biotinylated PIP3 and Streptavidin-Allophycocyanin (APC). As kinase a complex of N-terminal His6-tagged recombinant full-length human p110alpha and untagged, recombinant, full length, human p85alpha , coexpressed by baculovirus infected Sf21 insect cells and purified using Ni2+/NTA-agarose, was used (Millipore product #14-602).For the assay 50 nL of a 80-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 3 uL of a solution of PI3Kalpha .
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 508.62, ALogP 2.75, HBA 9, HBD 2, PSA 111.88, QED 0.54