lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)COCc3ccccc3)c2)c1
InChIKey: OCDNKOUTHDHXKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 627.72, ALogP 5.26, HBA 9, HBD 4, PSA 151.77, QED 0.13
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)cc(C(=O)NCCO)c1
InChIKey: MOVMXLKTJXPMRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.62, ALogP 1.28, HBA 10, HBD 4, PSA 176.68, QED 0.26
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CO)n2)c1
InChIKey: KQURKICTYNAWAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 498.57, ALogP 2.33, HBA 10, HBD 4, PSA 151.49, QED 0.26
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)cc(C(=O)N(C)C)c1
InChIKey: BJYRAIKOYNAMJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 481.54, ALogP 2.62, HBA 9, HBD 2, PSA 131.34, QED 0.41
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CS(C)(=O)=O)n2)c1
InChIKey: RTOHLVQVFLOQFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 560.66, ALogP 2.39, HBA 11, HBD 3, PSA 165.4, QED 0.25
Compound (SMILES): COc1ccc(CC(O)CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: IIBFIYZRFRMDNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.54, ALogP 1.81, HBA 10, HBD 4, PSA 151.49, QED 0.28
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN(C)C)c2)c1
InChIKey: MAORSSOJBXQEDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.67, ALogP 3.61, HBA 9, HBD 4, PSA 145.78, QED 0.2
Compound (SMILES): COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)c(CS(C)(=O)=O)n1
InChIKey: BJFMGWUVBVEEIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.66, ALogP 2.65, HBA 11, HBD 2, PSA 154.4, QED 0.28
Compound (SMILES): COCCNC(=O)c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)cc(OC)c1
InChIKey: KEBLRVVPLQJZSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.56, ALogP 2.29, HBA 10, HBD 3, PSA 149.36, QED 0.27
Compound (SMILES): COc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIKey: AOVPSLDKJXGZHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 519.63, ALogP 3.33, HBA 9, HBD 2, PSA 112.58, QED 0.36
Compound (SMILES): COc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: VAIACFIEFAXIRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 536.63, ALogP 4.07, HBA 8, HBD 2, PSA 99.69, QED 0.35
Compound (SMILES): COc1ccc(CN2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIKey: HAYAONBEQHJLFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 506.59, ALogP 3.41, HBA 9, HBD 2, PSA 118.57, QED 0.37
Compound (SMILES): COc1ccc(CC2CCC(O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
InChIKey: WEXLZNCYDYYCTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 575.74, ALogP 5.34, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): COc1ccc(CC2CCS(=O)(=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
InChIKey: WUVMYOMYUAIZRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 609.77, ALogP 4.61, HBA 9, HBD 2, PSA 130.59, QED 0.26
Compound (SMILES): COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
InChIKey: ASNNDBRVNPWKRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.71, ALogP 5.21, HBA 8, HBD 2, PSA 105.68, QED 0.27
Compound (SMILES): COc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
InChIKey: QICASWFXUGIMRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 559.74, ALogP 6.37, HBA 7, HBD 2, PSA 96.45, QED 0.23
Compound (SMILES): COc1ccc(CC2CCSCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
InChIKey: KPHYOTMROGBMCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 577.78, ALogP 5.93, HBA 8, HBD 2, PSA 96.45, QED 0.24
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)c1
InChIKey: QICRPLPIAWYXAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.62, ALogP 3.78, HBA 8, HBD 3, PSA 116.68, QED 0.3
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN3CCC(F)CC3)cc2)c1
InChIKey: DENMRYJXUFYNJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 565.67, ALogP 4.65, HBA 8, HBD 3, PSA 116.68, QED 0.25
Compound (SMILES): COc1ccc(CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: JHCPKOSEZCCFFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.49, ALogP 2.41, HBA 9, HBD 3, PSA 131.26, QED 0.4
Compound (SMILES): COc1cc(CN2CCN(C)CC2)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIKey: IIWFUABEXAAYNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 519.63, ALogP 3.33, HBA 9, HBD 2, PSA 112.58, QED 0.36
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CCCO)cc2)c1
InChIKey: CEGMBUZNRXSXKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 508.6, ALogP 3.64, HBA 8, HBD 4, PSA 133.67, QED 0.24
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OCCO)cc2)c1
InChIKey: NUQBLYQXQIWDSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 510.57, ALogP 3.09, HBA 9, HBD 4, PSA 142.9, QED 0.24
Compound (SMILES): COc1cc(CN(C)C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: BOIQHTSBRSMNLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.56, ALogP 2.98, HBA 9, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): COc1ccc(CC2CCN(C(=O)CN(C)C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: PVEVPRRWXYEBSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 592.73, ALogP 3.26, HBA 10, HBD 2, PSA 134.58, QED 0.28
Compound (SMILES): COc1ccc(CC2CCN(S(C)(=O)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: XLRINPBWKQPYNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 585.71, ALogP 3.13, HBA 10, HBD 2, PSA 148.41, QED 0.3
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1
InChIKey: CATBJOGTJLOUIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 451.46, ALogP 3.28, HBA 8, HBD 3, PSA 143.4, QED 0.39
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)C2CCNCC2)c1
InChIKey: UMSIBMWYNMPIGX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.58, ALogP 2.8, HBA 8, HBD 4, PSA 125.47, QED 0.38
Compound (SMILES): COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)C1CCNCC1
InChIKey: HWDSKJCTUHWYRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 471.58, ALogP 3.06, HBA 8, HBD 3, PSA 114.47, QED 0.44
Compound (SMILES): COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)C1CCN(C(C)=O)CC1
InChIKey: YACMXNNGXDLHHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 513.62, ALogP 3.32, HBA 8, HBD 2, PSA 122.75, QED 0.45
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CO)c2)c1
InChIKey: FWOABRZQDCHSCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.6, ALogP 3.04, HBA 9, HBD 5, PSA 162.77, QED 0.19
Compound (SMILES): COc1ccc(CCOC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: LNIATAFARQUGEV-QNGWXLTQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 775.89, ALogP 6.57, HBA 12, HBD 3, PSA 175.66, QED 0.1
Compound (SMILES): COc1ccc(CCOC(=O)[C@@H](N)C(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: SQWGXGDJFLQGJM-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Biological Assay: The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 553.65, ALogP 2.99, HBA 11, HBD 3, PSA 163.35, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(=O)O)nn3C)CC4)c2)CC1
InChIKey: QROBXWMBDYEVNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.49, ALogP 3.07, HBA 9, HBD 2, PSA 108.64, QED 0.54
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3cc(N4CCN(C)CC4)ccc3OC)nc1-2
InChIKey: RBYMMVRBIIJFHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.56, ALogP 1.84, HBA 9, HBD 2, PSA 100.44, QED 0.59
Compound (SMILES): NC(=O)c1nn(CCF)c2c1CCc1cnc(Nc3ccccc3OC(F)(F)F)nc1-2
InChIKey: ZPROSCYPYBVWCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.37, ALogP 3.15, HBA 7, HBD 2, PSA 107.95, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(=O)O)nn1C)CC2
InChIKey: NIYZKZFROMUIEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.52, ALogP 2.48, HBA 8, HBD 2, PSA 99.41, QED 0.65
Compound (SMILES): CN(C)CCCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: ZMMZXGLECYSZEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 573.62, ALogP 2.79, HBA 10, HBD 2, PSA 117.67, QED 0.4
Compound (SMILES): COc1ccc(CO)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: HWLKVHNUFPRSIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.41, ALogP 1.32, HBA 8, HBD 3, PSA 128.18, QED 0.61
Compound (SMILES): O=C(NO)c1cnc(Nc2ccccc2)nc1
InChIKey: BJKHXGXKDYLCTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 230.23, ALogP 1.34, HBA 5, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1
InChIKey: FVUNABAGHYTOPX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 299.12, ALogP 2.65, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(NO)c1cnc(Nc2ccc(F)cc2)nc1
InChIKey: HQJLQABIDXJTNC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 248.22, ALogP 1.48, HBA 5, HBD 3, PSA 87.14, QED 0.57
Compound (SMILES): Cc1ccc(Nc2ncc(C(=O)NO)cn2)cc1
InChIKey: XCBGHSQGTCWIBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 244.25, ALogP 1.65, HBA 5, HBD 3, PSA 87.14, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)NO)cn2)cc1
InChIKey: XOHGFETXLGEQKV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.25, ALogP 1.35, HBA 6, HBD 3, PSA 96.37, QED 0.57
Compound (SMILES): O=C(NO)c1cnc(Nc2ccc(Cl)cc2)nc1
InChIKey: RUNQJCATTVNHCC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6). Five ul of compounds and 20 ul of enzyme were added to wells of a black, opaque 384 well plate in duplicate. Enzyme and compound were incubated together at room temperature.
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 264.67, ALogP 1.99, HBA 5, HBD 3, PSA 87.14, QED 0.58