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Compile Data Set for Download or QSAR

Found 6634 hits Enz. Inhib. hit(s) with Target = 'Phosphoinositide 3-Kinase (PI3K), alpha'   
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))
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 p110-alpha subunit


(Bos taurus)
BDBM50094943
PNG
(CHEMBL3589372)
Show SMILES CC(N1CCOCC1)c1nc2N(C(=S)N3CCCC3c2c(=O)[nH]1)c1ccccc1
Show InChI InChI=1S/C19H19N3OS/c1-19(2,3)22-18(23)15-12-21(11-13-7-6-10-24-13)16-9-5-4-8-14(16)17(15)20-22/h4-10,12H,11H2,1-3H3
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n/an/a 0.100n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity 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))
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))
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))
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))
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))
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))
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))
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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Article
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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))
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))
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))
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 p110-alpha subunit


(Bos taurus)
BDBM50094956
PNG
(CHEMBL3589370)
Show SMILES CCN1C(=S)N2CCCC2c2c1nc([nH]c2=O)C(C)N1CCOCC1
Show InChI InChI=1S/C24H25N3O/c28-24-21-17-26(15-18-9-3-1-4-10-18)22-14-8-7-13-20(22)23(21)25-27(24)16-19-11-5-2-6-12-19/h1,3-4,7-10,13-14,17,19H,2,5-6,11-12,15-16H2
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n/an/a 0.300n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay


Citation and Details
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))
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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US Patent
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
PI3-kinase class I


(Homo sapiens (human))
BDBM108209
PNG
(US8598157, I-86)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1cccs1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H21N5O4S2/c1-15-17(20(24-14-23-15)26-7-9-30-10-8-26)6-5-16-12-18(21(29-2)22-13-16)25-32(27,28)19-4-3-11-31-19/h3-4,11-14,25H,7-10H2,1-2H3
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US Patent
n/an/a 0.390n/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))
BDBM50320095
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES CNC(=O)Nc1ccc2O\C(=C\c3c([nH]c4c(F)cc(OC)cc34)-c3c(C)nn(C)c3C)C(=O)c2c1
Show InChI InChI=1S/C26H24FN5O4/c1-12-22(13(2)32(4)31-12)24-17(16-9-15(35-5)10-19(27)23(16)30-24)11-21-25(33)18-8-14(29-26(34)28-3)6-7-20(18)36-21/h6-11,30H,1-5H3,(H2,28,29,34)/b21-11+
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n/an/a 0.400n/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))
BDBM50320103
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES CNC(=O)Nc1ccc2O\C(=C\c3c([nH]c4ccc(OC)cc34)-c3c(C)nn(C)c3C)C(=O)c2c1
Show InChI InChI=1S/C26H25N5O4/c1-13-23(14(2)31(4)30-13)24-18(17-11-16(34-5)7-8-20(17)29-24)12-22-25(32)19-10-15(28-26(33)27-3)6-9-21(19)35-22/h6-12,29H,1-5H3,(H2,27,28,33)/b22-12+
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n/an/a 0.400n/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))
BDBM50378663
PNG
(CHEMBL1204015)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C30H39N9O4/c1-36(2)12-13-37(3)27(40)23-6-10-25(11-7-23)32-30(41)31-24-8-4-22(5-9-24)26-33-28(38-14-18-42-19-15-38)35-29(34-26)39-16-20-43-21-17-39/h4-11H,12-21H2,1-3H3,(H2,31,32,41)
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n/an/a 0.400n/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))
BDBM50308156
PNG
(CHEMBL592615 | N-[2-(Dimethylamino)ethyl]-4-({[4-(...)
Show SMILES CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C29H37N9O4/c1-36(2)12-11-30-26(39)22-5-9-24(10-6-22)32-29(40)31-23-7-3-21(4-8-23)25-33-27(37-13-17-41-18-14-37)35-28(34-25)38-15-19-42-20-16-38/h3-10H,11-20H2,1-2H3,(H,30,39)(H2,31,32,40)
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n/an/a 0.400n/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))
BDBM108124
PNG
(US8598157, I-1)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccccc1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H23N5O4S/c1-17-20(22(26-16-25-17)28-10-12-32-13-11-28)9-8-18-14-21(23(31-2)24-15-18)27-33(29,30)19-6-4-3-5-7-19/h3-7,14-16,27H,10-13H2,1-2H3
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US Patent
n/an/a 0.400n/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))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/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))
BDBM50349621
PNG
(CHEMBL1808979)
Show SMILES COc1nc(nc(n1)-c1ccc(NC(=O)Nc2ccc(cc2)C(=O)N(C)CCN(C)C)cc1)N1CCOCC1
Show InChI InChI=1S/C27H34N8O4/c1-33(2)13-14-34(3)24(36)20-7-11-22(12-8-20)29-26(37)28-21-9-5-19(6-10-21)23-30-25(32-27(31-23)38-4)35-15-17-39-18-16-35/h5-12H,13-18H2,1-4H3,(H2,28,29,37)
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n/an/a 0.400n/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))
BDBM50388111
PNG
(CHEMBL2058163)
Show SMILES NC(=O)c1cn2cc(nc(N3CCOCC3)c2n1)-c1cnc(N)nc1
Show InChI InChI=1S/C15H16N8O2/c16-12(24)11-8-23-7-10(9-5-18-15(17)19-6-9)20-13(14(23)21-11)22-1-3-25-4-2-22/h5-8H,1-4H2,(H2,16,24)(H2,17,18,19)
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n/an/a 0.400n/an/an/an/an/an/a



Spanish National Cancer Research Centre

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha assessed as accumulation of ADP


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


(Homo sapiens (human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/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))
BDBM108153
PNG
(US8598157, I-30)
Show SMILES Cc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H22FN5O3S/c1-16-21(23(27-15-26-16)29-9-11-32-12-10-29)8-3-18-13-22(17(2)25-14-18)28-33(30,31)20-6-4-19(24)5-7-20/h4-7,13-15,28H,9-12H2,1-2H3
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US Patent
n/an/a 0.430n/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))
BDBM108179
PNG
(US8598157, I-56)
Show SMILES Cc1ncc(cc1NS(=O)(=O)c1ccnn1C)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H23N7O3S/c1-15-18(21(24-14-23-15)28-8-10-31-11-9-28)5-4-17-12-19(16(2)22-13-17)26-32(29,30)20-6-7-25-27(20)3/h6-7,12-14,26H,8-11H2,1-3H3
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n/an/a 0.440n/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))
BDBM108152
PNG
(US8598157, I-29)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C23H21F2N5O4S/c1-15-18(22(28-14-27-15)30-7-9-34-10-8-30)5-3-16-11-20(23(33-2)26-13-16)29-35(31,32)21-6-4-17(24)12-19(21)25/h4,6,11-14,29H,7-10H2,1-2H3
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n/an/a 0.440n/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))
BDBM108206
PNG
(US8598157, I-83)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccccc1C(F)(F)F)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C24H22F3N5O4S/c1-16-18(22(30-15-29-16)32-9-11-36-12-10-32)8-7-17-13-20(23(35-2)28-14-17)31-37(33,34)21-6-4-3-5-19(21)24(25,26)27/h3-6,13-15,31H,9-12H2,1-2H3
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n/an/a 0.440n/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))
BDBM108210
PNG
(US8598157, I-87)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccnn1C)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H23N7O4S/c1-15-17(20(24-14-23-15)28-8-10-32-11-9-28)5-4-16-12-18(21(31-3)22-13-16)26-33(29,30)19-6-7-25-27(19)2/h6-7,12-14,26H,8-11H2,1-3H3
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n/an/a 0.450n/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))
BDBM108143
PNG
(US8598157, I-20)
Show SMILES Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C22H19F2N5O3S/c1-15-19(22(27-14-26-15)29-6-8-32-9-7-29)4-2-16-10-18(13-25-12-16)28-33(30,31)21-5-3-17(23)11-20(21)24/h3,5,10-14,28H,6-9H2,1H3
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n/an/a 0.460n/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))
BDBM108142
PNG
(US8598157, I-19)
Show SMILES Cc1ncnc(N2CCOCC2)c1C#Cc1cncc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C22H21N5O3S/c1-17-21(22(25-16-24-17)27-9-11-30-12-10-27)8-7-18-13-19(15-23-14-18)26-31(28,29)20-5-3-2-4-6-20/h2-6,13-16,26H,9-12H2,1H3
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n/an/a 0.460n/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))
BDBM108191
PNG
(US8598157, I-68)
Show SMILES CCc1ncnc(N2CCN(CC2)C(C)=O)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-24-23(26(30-17-29-24)33-13-11-32(12-14-33)19(3)34)10-5-20-15-25(18(2)28-16-20)31-37(35,36)22-8-6-21(27)7-9-22/h6-9,15-17,31H,4,11-14H2,1-3H3
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US Patent
n/an/a 0.470n/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))
BDBM108175
PNG
(US8598157, I-52)
Show SMILES Cc1ncc(cc1NS(=O)(=O)c1ccc(Cl)s1)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C21H20ClN5O3S2/c1-14-17(21(25-13-24-14)27-7-9-30-10-8-27)4-3-16-11-18(15(2)23-12-16)26-32(28,29)20-6-5-19(22)31-20/h5-6,11-13,26H,7-10H2,1-2H3
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US Patent
n/an/a 0.470n/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))
BDBM113428
PNG
(US8633204, 127)
Show SMILES Cc1nc(N)nc2n(C3CCCC3)c(=O)c(cc12)-c1cnc2[nH]ccc2c1
Show InChI InChI=1S/C20H20N6O/c1-11-15-9-16(13-8-12-6-7-22-17(12)23-10-13)19(27)26(14-4-2-3-5-14)18(15)25-20(21)24-11/h6-10,14H,2-5H2,1H3,(H,22,23)(H2,21,24,25)
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US Patent
n/an/a 0.480n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in...


US Patent US8633204 (2014)

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


(Homo sapiens (human))
BDBM108189
PNG
(US8598157, I-66)
Show SMILES CCc1ncnc(N2CCC(O)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H26FN5O3S/c1-3-23-22(25(29-16-28-23)31-12-10-20(32)11-13-31)9-4-18-14-24(17(2)27-15-18)30-35(33,34)21-7-5-19(26)6-8-21/h5-8,14-16,20,30,32H,3,10-13H2,1-2H3
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n/an/a 0.480n/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))
BDBM108205
PNG
(US8598157, I-82)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccccc1OC(F)(F)F)C#Cc1c(C)ncnc1N1CCOCC1
Show InChI InChI=1S/C24H22F3N5O5S/c1-16-18(22(30-15-29-16)32-9-11-36-12-10-32)8-7-17-13-19(23(35-2)28-14-17)31-38(33,34)21-6-4-3-5-20(21)37-24(25,26)27/h3-6,13-15,31H,9-12H2,1-2H3
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n/an/a 0.5n/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))
BDBM50433536
PNG
(CHEMBL2381373)
Show SMILES CC(C)n1ncnc1-c1nc-2c(CCOc3cc(ccc-23)-c2cnn(CCO)c2)s1
Show InChI InChI=1S/C21H22N6O2S/c1-13(2)27-20(22-12-24-27)21-25-19-16-4-3-14(15-10-23-26(11-15)6-7-28)9-17(16)29-8-5-18(19)30-21/h3-4,9-13,28H,5-8H2,1-2H3
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n/an/a<0.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase p110-alpha subunit


(Bos taurus)
BDBM50094942
PNG
(CHEMBL3589371)
Show SMILES O=c1[nH]c(CN2CCOCC2)nc2N(C(=S)N3CCCC3c12)c1ccccc1
Show InChI InChI=1S/C20H19N3OS/c24-20-17-13-22(12-15-8-5-11-25-15)18-10-4-3-9-16(18)19(17)21-23(20)14-6-1-2-7-14/h3-5,8-11,13-14H,1-2,6-7,12H2
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n/an/a 0.5n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay


Citation and Details
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 0.5n/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) by radiometric assay


Bioorg Med Chem 23: 6280-96 (2015)

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


(Homo sapiens (human))
BDBM50360090
PNG
(CHEMBL1928555)
Show SMILES CCN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C18H16N6O4S/c1-3-23(29(27,28)18-9-16(24(25)26)5-4-13(18)2)21-12-15-11-20-22-7-6-14(10-19)8-17(15)22/h4-9,11-12H,3H2,1-2H3/b21-12+
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n/an/a 0.5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


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


(Homo sapiens (human))
BDBM50320100
PNG
(1-(2-((7-fluoro-5-methoxy-2-(1,3,5-trimethyl-1H-py...)
Show SMILES COc1cc(F)c2[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/C36H33FN6O6/c1-19-31(20(2)42(3)41-19)33-26(25-16-24(47-4)17-28(37)32(25)40-33)18-30-34(44)27-15-23(9-10-29(27)49-30)39-36(46)38-22-7-5-21(6-8-22)35(45)43-11-13-48-14-12-43/h5-10,15-18,40H,11-14H2,1-4H3,(H2,38,39,46)/b30-18+
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n/an/a 0.5n/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))
BDBM50378662
PNG
(CHEMBL1204014)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C30H37N9O4/c1-36-10-12-37(13-11-36)27(40)23-4-8-25(9-5-23)32-30(41)31-24-6-2-22(3-7-24)26-33-28(38-14-18-42-19-15-38)35-29(34-26)39-16-20-43-21-17-39/h2-9H,10-21H2,1H3,(H2,31,32,41)
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n/an/a 0.5n/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))
BDBM50360084
PNG
(CHEMBL1928725)
Show SMILES CN(\N=C\c1cnn2ccc(cc12)C#N)S(=O)(=O)c1cc(ccc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C16H11ClN6O4S/c1-21(28(26,27)16-7-13(23(24)25)2-3-14(16)17)19-9-12-10-20-22-5-4-11(8-18)6-15(12)22/h2-7,9-10H,1H3/b19-9+
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n/an/a 0.5n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3K p110alpha using L-alpha-phosphotidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographi...


Citation and Details
More data for this
Ligand-Target Pair
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