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Compile Data Set for Download or QSAR

Found 12131 hits Enz. Inhib. hit(s) with Target = 'PI3-kinase class I'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
PI3-kinase class I


(Homo sapiens (human))
BDBM172655
PNG
(US9090628, 315 | US9090628, 316)
Show SMILES CC(C)N1CCCC(C1)n1nccc1-c1cc2-c3nc(cn3CCOc2cc1F)-c1nc(C)nn1C(C)C
Show InChI InChI=1/C28H35FN8O/c1-17(2)34-10-6-7-20(15-34)37-25(8-9-30-37)21-13-22-26(14-23(21)29)38-12-11-35-16-24(32-27(22)35)28-31-19(5)33-36(28)18(3)4/h8-9,13-14,16-18,20H,6-7,10-12,15H2,1-5H3
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US Patent
n/an/a<0.0350n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172706
PNG
(US9090628, 366)
Show SMILES CC(C)N1CCN(C)C(C1)c1c(cnn1C)-c1ccc2-c3nc(cn3CCOc2c1)-c1nc(C)nn1C(C)C
Show InChI InChI=1/C29H39N9O/c1-18(2)36-11-10-34(6)25(17-36)27-23(15-30-35(27)7)21-8-9-22-26(14-21)39-13-12-37-16-24(32-28(22)37)29-31-20(5)33-38(29)19(3)4/h8-9,14-16,18-19,25H,10-13,17H2,1-7H3
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US Patent
n/an/a<0.0350n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172707
PNG
(US9090628, 367)
Show SMILES CC(C)[C@@H]1CN(CCN1C)c1c(cnn1C)-c1ccc2-c3nc(cn3CCOc2c1)-c1nc(C)nn1C(C)C
Show InChI InChI=1/C29H39N9O/c1-18(2)25-17-37(11-10-34(25)6)29-23(15-30-35(29)7)21-8-9-22-26(14-21)39-13-12-36-16-24(32-27(22)36)28-31-20(5)33-38(28)19(3)4/h8-9,14-16,18-19,25H,10-13,17H2,1-7H3/t25-/s2
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US Patent
n/an/a 0.0480n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50420316
PNG
(CHEMBL2089119)
Show SMILES Cc1c(Cl)cccc1Cn1c(SCC(O)=O)nc(=O)c2sc(nc12)N1CCOCC1
Show InChI InChI=1S/C19H19ClN4O4S2/c1-11-12(3-2-4-13(11)20)9-24-16-15(17(27)22-19(24)29-10-14(25)26)30-18(21-16)23-5-7-28-8-6-23/h2-4H,5-10H2,1H3,(H,25,26)
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n/an/a 0.0500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3K beta by continuous TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50089328
PNG
(CHEMBL3577914)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nc(N)nc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H18F2N6O3S/c1-36-24-21(33-37(34,35)22-5-3-17(26)12-19(22)27)11-16(13-30-24)15-2-4-20-18(10-15)23(32-25(28)31-20)14-6-8-29-9-7-14/h2-13,33H,1H3,(H2,28,31,32)
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n/an/a 0.0700n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50089318
PNG
(CHEMBL3577911)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncnc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-22(32-36(33,34)23-5-3-18(26)12-20(23)27)11-17(13-29-25)16-2-4-21-19(10-16)24(31-14-30-21)15-6-8-28-9-7-15/h2-14,32H,1H3
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n/an/a 0.0950n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50064300
PNG
(CHEMBL3403664)
Show SMILES C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(c1-c1ccccc1)S(C)(=O)=O
Show InChI InChI=1/C23H19FN6O2S/c1-13(29-23-17(11-25)22(26)27-12-28-23)20-19(14-6-4-3-5-7-14)21(33(2,31)32)16-10-15(24)8-9-18(16)30-20/h3-10,12-13H,1-2H3,(H3,26,27,28,29)/t13-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50089321
PNG
(CHEMBL3577908)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nccc(-c3ccncc3)c2c1
Show InChI InChI=1S/C26H18F2N4O3S/c1-35-26-24(32-36(33,34)25-5-3-19(27)14-22(25)28)13-18(15-31-26)17-2-4-23-21(12-17)20(8-11-30-23)16-6-9-29-10-7-16/h2-15,32H,1H3
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n/an/a 0.100n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50319926
PNG
(2-(4-ethylpiperazin-1-yl)-N-(4-(2-morpholino-4-oxo...)
Show SMILES CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c3oc(cc4=O)N3CCOCC3)c3sc4ccccc4c23)CC1
Show InChI InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)
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n/an/a<0.100n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of PI-3K delta (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50420311
PNG
(CHEMBL2089114)
Show SMILES Cc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(nc12)N1CCOCC1
Show InChI InChI=1S/C18H19ClN4O3S/c1-11-12(3-2-4-13(11)19)9-23-14(10-24)20-17(25)15-16(23)21-18(27-15)22-5-7-26-8-6-22/h2-4,24H,5-10H2,1H3
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n/an/a 0.100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3K beta by continuous TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172459
PNG
(US9090628, 101 | US9090628, 102 | US9090628, 103 |...)
Show SMILES CN1CCCCC1C1CCCN1c1cc2OCCn3cc(nc3-c2cn1)-c1nc(C)nn1CC(F)(F)F
Show InChI InChI=1/C25H31F3N8O/c1-16-30-24(36(32-16)15-25(26,27)28)18-14-34-10-11-37-21-12-22(29-13-17(21)23(34)31-18)35-9-5-7-20(35)19-6-3-4-8-33(19)2/h12-14,19-20H,3-11,15H2,1-2H3
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US Patent
n/an/a 0.102n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172459
PNG
(US9090628, 101 | US9090628, 102 | US9090628, 103 |...)
Show SMILES CN1CCCCC1C1CCCN1c1cc2OCCn3cc(nc3-c2cn1)-c1nc(C)nn1CC(F)(F)F
Show InChI InChI=1/C25H31F3N8O/c1-16-30-24(36(32-16)15-25(26,27)28)18-14-34-10-11-37-21-12-22(29-13-17(21)23(34)31-18)35-9-5-7-20(35)19-6-3-4-8-33(19)2/h12-14,19-20H,3-11,15H2,1-2H3
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US Patent
n/an/a 0.106n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172459
PNG
(US9090628, 101 | US9090628, 102 | US9090628, 103 |...)
Show SMILES CN1CCCCC1C1CCCN1c1cc2OCCn3cc(nc3-c2cn1)-c1nc(C)nn1CC(F)(F)F
Show InChI InChI=1/C25H31F3N8O/c1-16-30-24(36(32-16)15-25(26,27)28)18-14-34-10-11-37-21-12-22(29-13-17(21)23(34)31-18)35-9-5-7-20(35)19-6-3-4-8-33(19)2/h12-14,19-20H,3-11,15H2,1-2H3
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US Patent
n/an/a 0.107n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM108190
PNG
(US8598157, I-67)
Show SMILES CCc1ncnc(N2CCN(CC2)S(C)(=O)=O)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H27FN6O4S2/c1-4-23-22(25(29-17-28-23)31-11-13-32(14-12-31)37(3,33)34)10-5-19-15-24(18(2)27-16-19)30-38(35,36)21-8-6-20(26)7-9-21/h6-9,15-17,30H,4,11-14H2,1-3H3
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US Patent
n/an/a 0.140n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...


US Patent US8598157 (2013)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50089305
PNG
(CHEMBL3577927)
Show SMILES Clc1ccc(s1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C20H11Cl2N5O2S3/c21-16-1-2-17(31-16)32(28,29)27-14-7-12(9-24-19(14)22)15-8-13-18(11-3-5-23-6-4-11)25-10-26-20(13)30-15/h1-10,27H
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n/an/a 0.150n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172682
PNG
(US9090628, 342)
Show SMILES CC(C)N1CCC[C@H](C1)C1CCN1c1ccc2-c3nc(cn3CCOc2c1)-c1nc(C)nn1C(C)C
Show InChI InChI=1/C28H39N7O/c1-18(2)32-11-6-7-21(16-32)25-10-12-34(25)22-8-9-23-26(15-22)36-14-13-33-17-24(30-27(23)33)28-29-20(5)31-35(28)19(3)4/h8-9,15,17-19,21,25H,6-7,10-14,16H2,1-5H3/t21-,25?/s2
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n/an/a 0.160n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172654
PNG
(US9090628, 314 | US9090628, 318 | US9090628, 320)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCCC11CCCN(C)C1
Show InChI InChI=1/C26H35N7O/c1-18(2)33-25(27-19(3)29-33)22-16-31-13-14-34-23-15-20(7-8-21(23)24(31)28-22)32-12-6-10-26(32)9-5-11-30(4)17-26/h7-8,15-16,18H,5-6,9-14,17H2,1-4H3
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US Patent
n/an/a 0.178n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50403099
PNG
(CHEMBL2216892)
Show SMILES C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCS(C)(=O)=O)c1-c1ccccc1
Show InChI InChI=1S/C25H24FN7O2S/c1-15(32-25-19(13-27)24(28)30-14-31-25)22-21(16-6-4-3-5-7-16)23(29-10-11-36(2,34)35)18-12-17(26)8-9-20(18)33-22/h3-9,12,14-15H,10-11H2,1-2H3,(H,29,33)(H3,28,30,31,32)/t15-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50420321
PNG
(CHEMBL2089112)
Show SMILES Cc1c(Cn2c(CO)nc(=O)c3sc(nc23)N2CCOCC2)cccc1C(F)(F)F
Show InChI InChI=1S/C19H19F3N4O3S/c1-11-12(3-2-4-13(11)19(20,21)22)9-26-14(10-27)23-17(28)15-16(26)24-18(30-15)25-5-7-29-8-6-25/h2-4,27H,5-10H2,1H3
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TBA

Assay Description
Inhibition of PI3K beta by continuous TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM108193
PNG
(US8598157, I-70)
Show SMILES C[C@H]1COCCN1c1ncnc(C)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C24H25N5O3S/c1-17-15-32-12-11-29(17)24-22(18(2)26-16-27-24)10-9-20-13-23(19(3)25-14-20)28-33(30,31)21-7-5-4-6-8-21/h4-8,13-14,16-17,28H,11-12,15H2,1-3H3/t17-/m0/s1
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US Patent
n/an/a 0.200n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...


US Patent US8598157 (2013)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50341056
PNG
(5-(1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-1H-benz...)
Show SMILES Cc1nc(N)nc(n1)-n1c(Nc2cc(O)cc(O)c2)nc2ccccc12
Show InChI InChI=1S/C17H15N7O2/c1-9-19-15(18)23-16(20-9)24-14-5-3-2-4-13(14)22-17(24)21-10-6-11(25)8-12(26)7-10/h2-8,25-26H,1H3,(H,21,22)(H2,18,19,20,23)
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50420309
PNG
(CHEMBL2089120)
Show SMILES Cc1c(Cl)cccc1Cn1c(N)nc(=O)c2sc(nc12)N1CCOCC1
Show InChI InChI=1S/C17H18ClN5O2S/c1-10-11(3-2-4-12(10)18)9-23-14-13(15(24)21-16(23)19)26-17(20-14)22-5-7-25-8-6-22/h2-4H,5-9H2,1H3,(H2,19,21,24)
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3K beta by continuous TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50320098
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCN(C)CC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C
Show InChI InChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50349619
PNG
(CHEMBL1808977)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(O[C@H]3CCOC3)nc(n2)N2CCOCC2)cc1
Show InChI InChI=1S/C30H38N8O5/c1-36(2)13-14-37(3)27(39)22-6-10-24(11-7-22)32-29(40)31-23-8-4-21(5-9-23)26-33-28(38-15-18-41-19-16-38)35-30(34-26)43-25-12-17-42-20-25/h4-11,25H,12-20H2,1-3H3,(H2,31,32,40)/t25-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50320097
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCOCC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C
Show InChI InChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50089303
PNG
(CHEMBL3577925)
Show SMILES Fc1ccc(c(F)c1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C22H12ClF2N5O2S2/c23-21-17(30-34(31,32)19-2-1-14(24)8-16(19)25)7-13(10-27-21)18-9-15-20(12-3-5-26-6-4-12)28-11-29-22(15)33-18/h1-11,30H
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n/an/a 0.230n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172654
PNG
(US9090628, 314 | US9090628, 318 | US9090628, 320)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCCC11CCCN(C)C1
Show InChI InChI=1/C26H35N7O/c1-18(2)33-25(27-19(3)29-33)22-16-31-13-14-34-23-15-20(7-8-21(23)24(31)28-22)32-12-6-10-26(32)9-5-11-30(4)17-26/h7-8,15-16,18H,5-6,9-14,17H2,1-4H3
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US Patent
n/an/a 0.236n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM25041
PNG
(N'-[(1E)-{6-cyanoimidazo[1,2-a]pyridin-3-yl}methyl...)
Show SMILES CN(\N=C\c1cnc2ccc(cn12)C#N)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C17H14N6O4S/c1-12-3-5-14(23(24)25)7-16(12)28(26,27)21(2)20-10-15-9-19-17-6-4-13(8-18)11-22(15)17/h3-7,9-11H,1-2H3/b20-10+
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n/an/a 0.260n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172588
PNG
(US9090628, 248 | US9090628, 309 | US9090628, 310)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(C)c1C1CCCN(C1)C(C)(C)CO
Show InChI InChI=1/C30H40N8O2/c1-19(2)38-29(32-20(3)34-38)25-17-36-12-13-40-26-14-21(9-10-23(26)28(36)33-25)24-15-31-35(6)27(24)22-8-7-11-37(16-22)30(4,5)18-39/h9-10,14-15,17,19,22,39H,7-8,11-13,16,18H2,1-6H3
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US Patent
n/an/a 0.262n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50089329
PNG
(CHEMBL3577913)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nncc(-c3ccncc3)c2c1
Show InChI InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)16-2-4-22-19(10-16)20(14-30-31-22)15-6-8-28-9-7-15/h2-14,32H,1H3
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n/an/a 0.270n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM108163
PNG
(US8598157, I-40)
Show SMILES Cc1ncc(cc1NS(=O)(=O)c1ccccc1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H23N5O3S/c1-17-21(23(26-16-25-17)28-10-12-31-13-11-28)9-8-19-14-22(18(2)24-15-19)27-32(29,30)20-6-4-3-5-7-20/h3-7,14-16,27H,10-13H2,1-2H3
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US Patent
n/an/a 0.280n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...


US Patent US8598157 (2013)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172686
PNG
(US9090628, 346 | US9090628, 348)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCCC1CN(C)C
Show InChI InChI=1/C24H33N7O/c1-16(2)31-24(25-17(3)27-31)21-15-29-11-12-32-22-13-18(8-9-20(22)23(29)26-21)30-10-6-7-19(30)14-28(4)5/h8-9,13,15-16,19H,6-7,10-12,14H2,1-5H3
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US Patent
n/an/a 0.288n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172606
PNG
(US9090628, 266 | US9090628, 287 | US9090628, 288)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1ccnn1C1CCCN(C1)C(C)(C)CO
Show InChI InChI=1/C29H38N8O2/c1-19(2)36-28(31-20(3)33-36)24-17-34-13-14-39-26-15-21(8-9-23(26)27(34)32-24)25-10-11-30-37(25)22-7-6-12-35(16-22)29(4,5)18-38/h8-11,15,17,19,22,38H,6-7,12-14,16,18H2,1-5H3
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US Patent
n/an/a 0.292n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172619
PNG
(US9090628, 279 | US9090628, 291 | US9090628, 292)
Show SMILES CC(C)N1CCCC(C1)c1c(cnn1C)-c1ccc2-c3nc(cn3CCOc2c1)-c1nc(C)nn1C(C)C
Show InChI InChI=1/C29H38N8O/c1-18(2)35-11-7-8-22(16-35)27-24(15-30-34(27)6)21-9-10-23-26(14-21)38-13-12-36-17-25(32-28(23)36)29-31-20(5)33-37(29)19(3)4/h9-10,14-15,17-19,22H,7-8,11-13,16H2,1-6H3
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US Patent
n/an/a 0.293n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50403067
PNG
(CHEMBL2216876)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)cc2cccc(C)c2c1=O
Show InChI InChI=1S/C29H23FN6O2/c1-16-6-3-4-9-23(16)36-21(11-18-8-5-7-17(2)24(18)29(36)38)14-35-28-25(27(31)32-15-33-28)26(34-35)19-10-20(30)13-22(37)12-19/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33)
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50089304
PNG
(CHEMBL3577926)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(cnc1Cl)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C22H13ClFN5O2S2/c23-21-18(29-33(30,31)16-3-1-15(24)2-4-16)9-14(11-26-21)19-10-17-20(13-5-7-25-8-6-13)27-12-28-22(17)32-19/h1-12,29H
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n/an/a 0.300n/an/an/an/an/an/a



PKUCare Pharmaceutical R&D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50420317
PNG
(CHEMBL2089118)
Show SMILES CSc1nc(=O)c2sc(nc2n1Cc1cccc(Cl)c1C)N1CCOCC1
Show InChI InChI=1S/C18H19ClN4O2S2/c1-11-12(4-3-5-13(11)19)10-23-15-14(16(24)21-18(23)26-2)27-17(20-15)22-6-8-25-9-7-22/h3-5H,6-10H2,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3K beta by continuous TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50381158
PNG
(CHEMBL2018222)
Show SMILES CC1CN(CCO1)c1cc(=O)n2nc(C)n(Cc3cccc(c3C)C(F)(F)F)c2n1
Show InChI InChI=1S/C20H22F3N5O2/c1-12-10-26(7-8-30-12)17-9-18(29)28-19(24-17)27(14(3)25-28)11-15-5-4-6-16(13(15)2)20(21,22)23/h4-6,9,12H,7-8,10-11H2,1-3H3
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n/an/a 0.300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM108207
PNG
(US8598157, I-84)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(Cl)cc1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H22ClN5O4S/c1-16-20(22(27-15-26-16)29-9-11-33-12-10-29)8-3-17-13-21(23(32-2)25-14-17)28-34(30,31)19-6-4-18(24)5-7-19/h4-7,13-15,28H,9-12H2,1-2H3
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US Patent
n/an/a 0.300n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...


US Patent US8598157 (2013)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM25036
PNG
(CHEMBL393525 | N'-[(1E)-{6-bromoimidazo[1,2-a]pyri...)
Show SMILES CN(\N=C\c1cnc2ccc(Br)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
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n/an/a 0.300n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50320099
PNG
(CHEMBL1082619 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C
Show InChI InChI=1S/C37H39N7O5/c1-21-33(22(2)44(6)41-21)34-28(27-19-26(48-7)13-14-30(27)40-34)20-32-35(45)29-18-25(12-15-31(29)49-32)39-37(47)38-24-10-8-23(9-11-24)36(46)43(5)17-16-42(3)4/h8-15,18-20,40H,16-17H2,1-7H3,(H2,38,39,47)/b32-20+
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM50420310
PNG
(CHEMBL2089116)
Show SMILES COc1nc(=O)c2sc(nc2n1Cc1cccc(Cl)c1C)N1CCOCC1
Show InChI InChI=1S/C18H19ClN4O3S/c1-11-12(4-3-5-13(11)19)10-23-15-14(16(24)21-17(23)25-2)27-18(20-15)22-6-8-26-9-7-22/h3-5H,6-10H2,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3K beta by continuous TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172700
PNG
(US9090628, 360 | US9090628, 361)
Show SMILES CC(C)N1CCCC(C1)c1[nH]ncc1-c1ccc2-c3nc(cn3CCOc2c1)-c1nc(C)nn1C(C)C
Show InChI InChI=1/C28H36N8O/c1-17(2)34-10-6-7-21(15-34)26-23(14-29-32-26)20-8-9-22-25(13-20)37-12-11-35-16-24(31-27(22)35)28-30-19(5)33-36(28)18(3)4/h8-9,13-14,16-18,21H,6-7,10-12,15H2,1-5H3,(H,29,32)
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US Patent
n/an/a 0.311n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172665
PNG
(US9090628, 325)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCC[C@H]1CN1CCCC1
Show InChI InChI=1/C26H35N7O/c1-18(2)33-26(27-19(3)29-33)23-17-31-13-14-34-24-15-20(8-9-22(24)25(31)28-23)32-12-6-7-21(32)16-30-10-4-5-11-30/h8-9,15,17-18,21H,4-7,10-14,16H2,1-3H3/t21-/s2
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n/an/a 0.313n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172693
PNG
(US9090628, 353 | US9090628, 355)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(F)c(cc3-c2n1)-c1ccnn1C1CCCN(C1)C(C)(C)CO
Show InChI InChI=1/C29H37FN8O2/c1-18(2)37-28(32-19(3)34-37)24-16-35-11-12-40-26-14-23(30)21(13-22(26)27(35)33-24)25-8-9-31-38(25)20-7-6-10-36(15-20)29(4,5)17-39/h8-9,13-14,16,18,20,39H,6-7,10-12,15,17H2,1-5H3
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n/an/a 0.314n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172619
PNG
(US9090628, 279 | US9090628, 291 | US9090628, 292)
Show SMILES CC(C)N1CCCC(C1)c1c(cnn1C)-c1ccc2-c3nc(cn3CCOc2c1)-c1nc(C)nn1C(C)C
Show InChI InChI=1/C29H38N8O/c1-18(2)35-11-7-8-22(16-35)27-24(15-30-34(27)6)21-9-10-23-26(14-21)38-13-12-36-17-25(32-28(23)36)29-31-20(5)33-37(29)19(3)4/h9-10,14-15,17-19,22H,7-8,11-13,16H2,1-6H3
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n/an/a 0.324n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172654
PNG
(US9090628, 314 | US9090628, 318 | US9090628, 320)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)N1CCCC11CCCN(C)C1
Show InChI InChI=1/C26H35N7O/c1-18(2)33-25(27-19(3)29-33)22-16-31-13-14-34-23-15-20(7-8-21(23)24(31)28-22)32-12-6-10-26(32)9-5-11-30(4)17-26/h7-8,15-16,18H,5-6,9-14,17H2,1-4H3
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n/an/a 0.335n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM172698
PNG
(US9090628, 358 | US9090628, 359)
Show SMILES CC(C)N1CCCC(C1)c1c(cnn1C)-c1cc2-c3nc(cn3CCOc2cc1F)-c1nc(C)nn1C(C)C
Show InChI InChI=1/C29H37FN8O/c1-17(2)36-9-7-8-20(15-36)27-23(14-31-35(27)6)21-12-22-26(13-24(21)30)39-11-10-37-16-25(33-28(22)37)29-32-19(5)34-38(29)18(3)4/h12-14,16-18,20H,7-11,15H2,1-6H3
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n/an/a 0.370n/an/an/an/an/an/a



GENENTECH, INC.

US Patent


Assay Description
PI3K enzymatic activity was assayed by measuring the amount of product phosphatidylinositol 3,4,5-phosphate (PIP3) formed from substrate 4,5 phosphat...


US Patent US9090628 (2015)

More data for this
Ligand-Target Pair
PI3-kinase class I


(Homo sapiens (human))
BDBM108208
PNG
(US8598157, I-85)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(Cl)s1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H20ClN5O4S2/c1-14-16(20(25-13-24-14)27-7-9-31-10-8-27)4-3-15-11-17(21(30-2)23-12-15)26-33(28,29)19-6-5-18(22)32-19/h5-6,11-13,26H,7-10H2,1-2H3
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n/an/a 0.380n/an/an/an/an/a7.5



Boehringer Ingelheim International GmbH

US Patent


Assay Description
This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinas...


US Patent US8598157 (2013)

More data for this
Ligand-Target Pair
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