lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BLLLAUHTNAVSQR-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaVbeta8 in human SNB-19 cells cocultured with TGF-beta expressing Mv1Lu cells assessed as inhibition of integrin alphaVbeta8 mediated TGF-beta transactivation by luciferase assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant human AMPK alpha2/beta2/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12
InChIKey: RHWVKZPITKBHLD-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.89, ALogP 4.29, HBA 4, HBD 2, PSA 74.79, QED 0.56
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant human AMPK alpha2/beta2/gamma3 by using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins followed by incubation with PP2a for 60 mins measured 60 mins post okadaic acid/Cy5-labelled SAMS and ATP addition by TR-FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant human AMPK alpha1/beta1/gamma1 assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins followed by incubation with PP2a for 60 mins measured 60 mins post okadaic acid/SAMS peptide and [33P]ATP addition by liquid scintillation counting method
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of recombinant human BAP-tagged AMPK alpha1/beta1/gamma1 assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins followed by addition of PP2a for 60 mins and using okadaic acid by DELFIA protection assay
Measurement: EC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant human AMPK alpha2/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins followed by incubation with PP2a for 60 mins measured 60 mins post okadaic acid/Cy5-labelled SAMS and ATP addition by TR-FRET assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54645
Assay: Activation of recombinant rat AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins followed by incubation with PP2a for 60 mins measured 60 mins post okadaic acid/Cy5-labelled SAMS and ATP addition by TR-FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full length human phosphorylated His-tagged AMPK alpha1/beta1/gamma1 expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL using SAMS peptide substrate preincubated for 15 mins followed by PP2A addition for 90 mins followed by substrate addition measured after 60 mins in presence of [33P]ATP by scintillation counting method
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: Prkaa1/Prkab2/Prkag1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54645
Assay: Activation of rat hepatocytes AMPK alpha1/beta2/gamma1 expressed in baculovirus infected Sf9 cells
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: FHQXLWCFSUSXBF-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 341.79, ALogP 4.56, HBA 2, HBD 3, PSA 73.32, QED 0.65
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)[n+]([O-])c2)c1
InChIKey: RQKRUCNWAGHUBG-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 481.53, ALogP 2.66, HBA 8, HBD 3, PSA 140.38, QED 0.26
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: MHRFLGDELSSSLX-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.53, ALogP 3.59, HBA 8, HBD 3, PSA 137.23, QED 0.35
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: PXEWRTVNFOWHMB-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.51, ALogP 2.45, HBA 9, HBD 3, PSA 131.26, QED 0.37
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: BIBNTEBNVNUTNS-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.51, ALogP 3.86, HBA 7, HBD 3, PSA 113.44, QED 0.36
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIKey: GOGLNMJTMYAKCA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.45, ALogP 2.29, HBA 7, HBD 3, PSA 113.44, QED 0.57
Compound (SMILES): CCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCO
InChIKey: BYGJUASWHIULQC-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.48, ALogP 2.68, HBA 7, HBD 3, PSA 113.44, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCO
InChIKey: WEAMIJRHKKDHJP-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.5, ALogP 3.07, HBA 7, HBD 3, PSA 113.44, QED 0.49
Compound (SMILES): COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: JYYUXZUNDHPLEI-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 516.61, ALogP 2.5, HBA 10, HBD 2, PSA 145.17, QED 0.34
Compound (SMILES): COC(=O)CCc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)ccc2CCO)cc1
InChIKey: YJTUPZLATKPSRA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.61, ALogP 3.82, HBA 9, HBD 3, PSA 139.74, QED 0.24
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2c(C)noc2C)c1
InChIKey: LUBLPGZGNBRWFW-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.55, ALogP 3.71, HBA 9, HBD 3, PSA 139.47, QED 0.32
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2c(C)noc2C)c1
InChIKey: HGHFRWCKKPQICQ-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 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.52, ALogP 3.32, HBA 9, HBD 3, PSA 139.47, QED 0.35
Compound (SMILES): COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIKey: XUQHMDGXEDNJPM-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 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 127.35, QED 0.54
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)C2CCCCC2)c1
InChIKey: LHQNGRMPVQSZLA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.57, ALogP 3.99, HBA 7, HBD 3, PSA 113.44, QED 0.47
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIKey: YHDXBPYQYJDDGG-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.48, ALogP 2.68, HBA 7, HBD 3, PSA 113.44, QED 0.53
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CN(C)C)n2)c1
InChIKey: WODOGQVXCIUUBL-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 525.64, ALogP 2.9, HBA 10, HBD 3, PSA 134.5, QED 0.27
Compound (SMILES): CCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCCO
InChIKey: GWSRRBDXMPPFMI-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 416.5, ALogP 3.07, HBA 7, HBD 3, PSA 113.44, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCCO
InChIKey: QBFLGUUZTYWYOK-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 430.53, ALogP 3.46, HBA 7, HBD 3, PSA 113.44, QED 0.45
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)C(C)C)c1
InChIKey: NIGPJSZQNRBMCU-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 430.53, ALogP 3.46, HBA 7, HBD 3, PSA 113.44, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCS(C)(=O)=O
InChIKey: CDMSUYUHFKHUSU-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 464.57, ALogP 2.73, HBA 8, HBD 2, PSA 127.35, QED 0.49
Compound (SMILES): COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)C(C)C)c1
InChIKey: YDIFZVFNZIEXMN-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 478.6, ALogP 3.12, HBA 8, HBD 2, PSA 127.35, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCS(C)(=O)=O
InChIKey: NCSJNFFCAKIBOU-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 478.6, ALogP 3.12, HBA 8, HBD 2, PSA 127.35, QED 0.45
Compound (SMILES): COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2c(C)noc2C)c1
InChIKey: CRNCXDYHOGTLFU-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.62, ALogP 3.37, HBA 10, HBD 2, PSA 153.38, QED 0.33
Compound (SMILES): COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1
InChIKey: HSCMHPBAVIFHKC-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.61, ALogP 3.77, HBA 8, HBD 2, PSA 127.35, QED 0.35
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)C2CCS(=O)(=O)C2)c1
InChIKey: KDDQCSIQSVBYCI-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.58, ALogP 1.85, HBA 9, HBD 3, PSA 147.58, QED 0.43
Compound (SMILES): COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCSC)c1
InChIKey: KSXZHPDAMJGPTK-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.69, ALogP 3.46, HBA 9, HBD 2, PSA 127.35, QED 0.34
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCSC)c1
InChIKey: SPBCQAJMWBTXQU-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.6, ALogP 3.41, HBA 8, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)c1
InChIKey: OQOKAYYBLZTCRB-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 556.69, ALogP 2.15, HBA 10, HBD 2, PSA 161.49, QED 0.34
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)c1
InChIKey: KXSUGZHJAWNHIC-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 508.62, ALogP 2.48, HBA 9, HBD 3, PSA 147.58, QED 0.34
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)c1
InChIKey: ZMKVOMNYURQPEK-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 494.6, ALogP 2.09, HBA 9, HBD 3, PSA 147.58, QED 0.36
Compound (SMILES): COCCc1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
InChIKey: MADLHLPPEYWGCB-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 468.54, ALogP 3.11, HBA 9, HBD 2, PSA 120.26, QED 0.38
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)C2CCS(=O)(=O)C2)c1
InChIKey: LVTNDIZKMBWHIH-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.61, ALogP 2.24, HBA 9, HBD 3, PSA 147.58, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)NCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)CCCS(C)(=O)=O)c1
InChIKey: VJPKEZPVOWZUBZ-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 573.68, ALogP 0.83, HBA 11, HBD 4, PSA 193.75, QED 0.23
Compound (SMILES): COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CN(C)C)n2)c1
InChIKey: MOZQKIROXCTUPJ-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 573.7, ALogP 2.57, HBA 11, HBD 2, PSA 148.41, QED 0.27
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)C2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: MILAXXOVPJBEPQ-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 605.72, ALogP 4.85, HBA 9, HBD 3, PSA 142.98, QED 0.22
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)cc(C(=O)NCCO)c1
InChIKey: BXDCZYPTTYJXBN-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 497.54, ALogP 1.64, HBA 10, HBD 4, PSA 160.36, QED 0.27
Compound (SMILES): COc1ccc(CCCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: ZEXHFUCNRRBYEQ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.63, ALogP 2.89, HBA 10, HBD 2, PSA 145.17, QED 0.32
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)CO)cc2)c1
InChIKey: SDJLJRYFABMMAB-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.57, ALogP 2.65, HBA 9, HBD 5, PSA 162.77, QED 0.21
Compound (SMILES): COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)CN(C)C)cc2)c1
InChIKey: CPYWHXMNKNNXCO-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.64, ALogP 3.22, HBA 9, HBD 4, PSA 145.78, QED 0.22
Compound (SMILES): COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)CN(C)C)cc2)c1
InChIKey: RPPKQUXTJOSPDS-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 564.67, ALogP 3.61, HBA 9, HBD 4, PSA 145.78, QED 0.2