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Compile Data Set for Download or QSAR

Found 194 hits of ec50 data for polymerid = 1072   
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
Caspase-3


(Homo sapiens (human))
BDBM50273338
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)nn1
Show InChI InChI=1S/C24H22F3N5O5S/c25-7-9-30-12-16(28-29-30)13-31-21-5-4-18(11-19(21)23(33)24(31)34)38(35,36)32-8-1-2-17(32)14-37-22-6-3-15(26)10-20(22)27/h3-6,10-12,17H,1-2,7-9,13-14H2/t17-/m0/s1
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n/an/an/an/a 0.5n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273990
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(tetrahydro-2H-pyran-4...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COC2CCOCC2)cc1
Show InChI InChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1
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n/an/an/an/a 2.30n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273991
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(pyrimidin-4-yloxymeth...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccncn2)cc1
Show InChI InChI=1S/C24H21FN4O5S/c25-17-5-3-16(4-6-17)13-28-21-8-7-19(12-20(21)23(30)24(28)31)35(32,33)29-11-1-2-18(29)14-34-22-9-10-26-15-27-22/h3-10,12,15,18H,1-2,11,13-14H2/t18-/m0/s1
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n/an/an/an/a 5.5n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273929
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(2,4-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-23-9-8-20(13-21(23)25(32)26(30)33)37(34,35)31-11-1-2-19(31)15-36-24-10-7-18(28)12-22(24)29/h3-10,12-13,19H,1-2,11,14-15H2/t19-/m0/s1
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n/an/an/an/a 12.4n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273339
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-((1-(2-fluoroethyl)-1H...)
Show SMILES FCCn1cc(COC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(Cc4ccc(F)cc4)C(=O)C(=O)c3c2)nn1
Show InChI InChI=1S/C25H25F2N5O5S/c26-9-11-30-14-19(28-29-30)15-37-16-20-2-1-10-32(20)38(35,36)21-7-8-23-22(12-21)24(33)25(34)31(23)13-17-3-5-18(27)6-4-17/h3-8,12,14,20H,1-2,9-11,13,15-16H2/t20-/m0/s1
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n/an/an/an/a 12.6n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273337
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)nn1
Show InChI InChI=1S/C24H24FN5O5S/c25-10-12-28-14-17(26-27-28)15-29-22-9-8-20(13-21(22)23(31)24(29)32)36(33,34)30-11-4-5-18(30)16-35-19-6-2-1-3-7-19/h1-3,6-9,13-14,18H,4-5,10-12,15-16H2/t18-/m0/s1
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n/an/an/an/a 16.7n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273989
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3,5-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cc(F)cc(F)c2)cc1
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-24-8-7-22(13-23(24)25(32)26(30)33)37(34,35)31-9-1-2-20(31)15-36-21-11-18(28)10-19(29)12-21/h3-8,10-13,20H,1-2,9,14-15H2/t20-/m0/s1
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n/an/an/an/a 16.8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273928
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccc(F)c2)cc1
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-8-6-17(7-9-18)15-29-24-11-10-22(14-23(24)25(31)26(29)32)36(33,34)30-12-2-4-20(30)16-35-21-5-1-3-19(28)13-21/h1,3,5-11,13-14,20H,2,4,12,15-16H2/t20-/m0/s1
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n/an/an/an/a 17n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50200305
PNG
((S)-1-(4-iodobenzyl)-5-(2-phenoxymethyl-pyrrolidin...)
Show SMILES Ic1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C26H23IN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/m0/s1
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n/an/an/an/a 25.3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273927
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(4-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-5-3-17(4-6-18)15-29-24-12-11-22(14-23(24)25(31)26(29)32)36(33,34)30-13-1-2-20(30)16-35-21-9-7-19(28)8-10-21/h3-12,14,20H,1-2,13,15-16H2/t20-/m0/s1
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n/an/an/an/a 26.1n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10323
PNG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
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n/an/an/an/a 41.8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273992
PNG
((S)-1-(2-Propynyl)-5-(2-(2,4-difluorophenoxymethyl...)
Show SMILES Fc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(CC#C)C(=O)C(=O)c3c2)c(F)c1
Show InChI InChI=1S/C22H18F2N2O5S/c1-2-9-25-19-7-6-16(12-17(19)21(27)22(25)28)32(29,30)26-10-3-4-15(26)13-31-20-8-5-14(23)11-18(20)24/h1,5-8,11-12,15H,3-4,9-10,13H2/t15-/m0/s1
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n/an/an/an/a 50.1n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10331
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-phenoxymethyl-pyrrolid...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1
Show InChI InChI=1S/C26H23FN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/m0/s1
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n/an/an/an/a 78.6n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273926
PNG
(1-(4-Fluorobenzyl)-5-(pyrrolidine-1-sulfonyl)isati...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H17FN2O4S/c20-14-5-3-13(4-6-14)12-22-17-8-7-15(11-16(17)18(23)19(22)24)27(25,26)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2
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n/an/an/an/a 200n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM36363
PNG
(CID6851947 | PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
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n/an/an/an/a 220n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.


Nat Chem Biol 2: 543-50 (2006)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171427
PNG
(5-[5-(3-Chloro-thiophen-2-yl)-[1,2,4]oxadiazol-3-y...)
Show SMILES FC(F)(F)c1ccc(cn1)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C12H5ClF3N3OS/c13-7-3-4-21-9(7)11-18-10(19-20-11)6-1-2-8(17-5-6)12(14,15)16/h1-5H
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n/an/an/an/a 240n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50102103
PNG
(CHEMBL3330161)
Show SMILES CCN(CC)Cc1ccc2nc(NC(=O)N\N=C\c3ccc(OCc4csc(Cc5ccc6OCOc6c5)n4)cc3O)sc2c1
Show InChI InChI=1S/C32H32N6O5S2/c1-3-38(4-2)16-21-5-9-25-29(12-21)45-32(35-25)36-31(40)37-33-15-22-7-8-24(14-26(22)39)41-17-23-18-44-30(34-23)13-20-6-10-27-28(11-20)43-19-42-27/h5-12,14-15,18,39H,3-4,13,16-17,19H2,1-2H3,(H2,35,36,37,40)/b33-15+
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n/an/an/an/a 250n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education, 103 Wenhua Road, Shenhe District, Shenyang, Liaoning 110016, PR China.

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs


Eur J Med Chem 86: 257-69 (2014)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171417
PNG
(5-(3-Chloro-thiophen-2-yl)-3-(3-trifluoromethyl-ph...)
Show SMILES FC(F)(F)c1cccc(c1)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C13H6ClF3N2OS/c14-9-4-5-21-10(9)12-18-11(19-20-12)7-2-1-3-8(6-7)13(15,16)17/h1-6H
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n/an/an/an/a 280n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171432
PNG
(2-Chloro-5-[5-(3-chloro-thiophen-2-yl)-[1,2,4]oxad...)
Show SMILES Clc1ccsc1-c1nc(no1)-c1ccc(Cl)nc1
Show InChI InChI=1S/C11H5Cl2N3OS/c12-7-3-4-18-9(7)11-15-10(16-17-11)6-1-2-8(13)14-5-6/h1-5H
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n/an/an/an/a 290n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50340543
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)nn1
Show InChI InChI=1S/C23H23FN6O5S/c24-7-10-28-13-16(26-27-28)14-29-21-6-5-19(11-20(21)22(31)23(29)32)36(33,34)30-9-2-3-17(30)15-35-18-4-1-8-25-12-18/h1,4-6,8,11-13,17H,2-3,7,9-10,14-15H2/t17-/m0/s1
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n/an/an/an/a 350n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171422
PNG
(5-(3-Chloro-thiophen-2-yl)-3-(3,4-dichloro-phenyl)...)
Show SMILES Clc1ccsc1-c1nc(no1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H5Cl3N2OS/c13-7-2-1-6(5-9(7)15)11-16-12(18-17-11)10-8(14)3-4-19-10/h1-5H
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n/an/an/an/a 370n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171435
PNG
(3-(4-Chloro-2-methyl-phenyl)-5-(3-chloro-thiophen-...)
Show SMILES Cc1cc(Cl)ccc1-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C13H8Cl2N2OS/c1-7-6-8(14)2-3-9(7)12-16-13(18-17-12)11-10(15)4-5-19-11/h2-6H,1H3
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n/an/an/an/a 380n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50340529
PNG
((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...)
Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C26H24FN3O6S/c27-10-13-35-20-5-3-18(4-6-20)16-29-24-8-7-22(14-23(24)25(31)26(29)32)37(33,34)30-12-9-19(30)17-36-21-2-1-11-28-15-21/h1-8,11,14-15,19H,9-10,12-13,16-17H2/t19-/m0/s1
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n/an/an/an/a 380n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50340533
PNG
((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...)
Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C27H26FN3O6S/c28-11-14-36-21-7-5-19(6-8-21)17-30-25-10-9-23(15-24(25)26(32)27(30)33)38(34,35)31-13-2-3-20(31)18-37-22-4-1-12-29-16-22/h1,4-10,12,15-16,20H,2-3,11,13-14,17-18H2/t20-/m0/s1
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n/an/an/an/a 390n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171414
PNG
(5-Chloro-2-[5-(3-chloro-thiophen-2-yl)-[1,2,4]oxad...)
Show SMILES Clc1ccsc1-c1nc(no1)-c1ccc(Cl)cn1
Show InChI InChI=1S/C11H5Cl2N3OS/c12-6-1-2-8(14-5-6)10-15-11(17-16-10)9-7(13)3-4-18-9/h1-5H
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n/an/an/an/a 390n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171433
PNG
(2-[5-(3-Chloro-thiophen-2-yl)-[1,2,4]oxadiazol-3-y...)
Show SMILES FC(F)(F)c1ccc(nc1)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C12H5ClF3N3OS/c13-7-3-4-21-9(7)11-18-10(19-20-11)8-2-1-6(5-17-8)12(14,15)16/h1-5H
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n/an/an/an/a 410n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM77501
PNG
((5E)-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxybenzyl...)
Show SMILES COc1ccc(cc1)C1=NC(=O)\C(O1)=C/c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H19NO6/c1-23-14-7-5-13(6-8-14)20-21-19(22)17(27-20)11-12-9-15(24-2)18(26-4)16(10-12)25-3/h5-11H,1-4H3/b17-11+
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n/an/an/an/a 420n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50340542
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2cccnc2)nn1
Show InChI InChI=1S/C22H21FN6O5S/c23-6-9-27-12-15(25-26-27)13-28-20-4-3-18(10-19(20)21(30)22(28)31)35(32,33)29-8-5-16(29)14-34-17-2-1-7-24-11-17/h1-4,7,10-12,16H,5-6,8-9,13-14H2/t16-/m0/s1
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n/an/an/an/a 420n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171425
PNG
(5-(3-Chloro-thiophen-2-yl)-3-(4-trifluoromethoxy-p...)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C13H6ClF3N2O2S/c14-9-5-6-22-10(9)12-18-11(19-21-12)7-1-3-8(4-2-7)20-13(15,16)17/h1-6H
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n/an/an/an/a 430n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM36364
PNG
(CID9543559 | De-ally PAC-1)
Show SMILES Oc1ccccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H24N4O2/c25-19-9-5-4-8-18(19)14-21-22-20(26)16-24-12-10-23(11-13-24)15-17-6-2-1-3-7-17/h1-9,14,25H,10-13,15-16H2,(H,22,26)/b21-14+
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n/an/an/an/a 430n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.


Nat Chem Biol 2: 543-50 (2006)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171412
PNG
(5-(3-Chloro-thiophen-2-yl)-3-(4-trifluoromethyl-ph...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C13H6ClF3N2OS/c14-9-5-6-21-10(9)12-18-11(19-20-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H
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n/an/an/an/a 440n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50340530
PNG
((S)-1-(4-methoxybenzyl)-5-(2-((pyridin-3-yloxy)met...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C25H23N3O6S/c1-33-19-6-4-17(5-7-19)15-27-23-9-8-21(13-22(23)24(29)25(27)30)35(31,32)28-12-10-18(28)16-34-20-3-2-11-26-14-20/h2-9,11,13-14,18H,10,12,15-16H2,1H3/t18-/m0/s1
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n/an/an/an/a 450n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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n/an/an/an/a 450n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171411
PNG
(5-(3-Chloro-furan-2-yl)-3-(4-trifluoromethyl-pheny...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1noc(n1)-c1occc1Cl
Show InChI InChI=1S/C13H6ClF3N2O2/c14-9-5-6-20-10(9)12-18-11(19-21-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H
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n/an/an/an/a 480n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171411
PNG
(5-(3-Chloro-furan-2-yl)-3-(4-trifluoromethyl-pheny...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1noc(n1)-c1occc1Cl
Show InChI InChI=1S/C13H6ClF3N2O2/c14-9-5-6-20-10(9)12-18-11(19-21-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H
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n/an/an/an/a 520n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171437
PNG
(5-(3-Chloro-thiophen-2-yl)-3-(4-chloro-3-trifluoro...)
Show SMILES FC(F)(F)c1cc(ccc1Cl)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C13H5Cl2F3N2OS/c14-8-2-1-6(5-7(8)13(16,17)18)11-19-12(21-20-11)10-9(15)3-4-22-10/h1-5H
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n/an/an/an/a 560n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171436
PNG
(5-Chloro-2-[5-(3-chloro-furan-2-yl)-[1,2,4]oxadiaz...)
Show SMILES Clc1ccoc1-c1nc(no1)-c1ccc(Cl)cn1
Show InChI InChI=1S/C11H5Cl2N3O2/c12-6-1-2-8(14-5-6)10-15-11(18-16-10)9-7(13)3-4-17-9/h1-5H
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n/an/an/an/a 580n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171429
PNG
(2-[5-(3-Bromo-furan-2-yl)-[1,2,4]oxadiazol-3-yl]-5...)
Show SMILES FC(F)(F)c1ccc(nc1)-c1noc(n1)-c1occc1Br
Show InChI InChI=1S/C12H5BrF3N3O2/c13-7-3-4-20-9(7)11-18-10(19-21-11)8-2-1-6(5-17-8)12(14,15)16/h1-5H
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n/an/an/an/a 610n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10350
PNG
(1-Benzyl-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1
Show InChI InChI=1S/C25H23N3O5S/c29-24-22-14-21(10-11-23(22)27(25(24)30)16-18-6-2-1-3-7-18)34(31,32)28-13-5-8-19(28)17-33-20-9-4-12-26-15-20/h1-4,6-7,9-12,14-15,19H,5,8,13,16-17H2/t19-/m0/s1
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n/an/an/an/a 650n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50273338
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)nn1
Show InChI InChI=1S/C24H22F3N5O5S/c25-7-9-30-12-16(28-29-30)13-31-21-5-4-18(11-19(21)23(33)24(31)34)38(35,36)32-8-1-2-17(32)14-37-22-6-3-15(26)10-20(22)27/h3-6,10-12,17H,1-2,7-9,13-14H2/t17-/m0/s1
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n/an/an/an/a 680n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171429
PNG
(2-[5-(3-Bromo-furan-2-yl)-[1,2,4]oxadiazol-3-yl]-5...)
Show SMILES FC(F)(F)c1ccc(nc1)-c1noc(n1)-c1occc1Br
Show InChI InChI=1S/C12H5BrF3N3O2/c13-7-3-4-20-9(7)11-18-10(19-21-11)8-2-1-6(5-17-8)12(14,15)16/h1-5H
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n/an/an/an/a 700n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171432
PNG
(2-Chloro-5-[5-(3-chloro-thiophen-2-yl)-[1,2,4]oxad...)
Show SMILES Clc1ccsc1-c1nc(no1)-c1ccc(Cl)nc1
Show InChI InChI=1S/C11H5Cl2N3OS/c12-7-3-4-18-9(7)11-15-10(16-17-11)6-1-2-8(13)14-5-6/h1-5H
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n/an/an/an/a 750n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171409
PNG
(5-(3-Chloro-thiophen-2-yl)-3-phenyl-[1,2,4]oxadiaz...)
Show SMILES Clc1ccsc1-c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C12H7ClN2OS/c13-9-6-7-17-10(9)12-14-11(15-16-12)8-4-2-1-3-5-8/h1-7H
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n/an/an/an/a 760n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171412
PNG
(5-(3-Chloro-thiophen-2-yl)-3-(4-trifluoromethyl-ph...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C13H6ClF3N2OS/c14-9-5-6-21-10(9)12-18-11(19-20-12)7-1-3-8(4-2-7)13(15,16)17/h1-6H
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n/an/an/an/a 760n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in HT-29 cancer cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171430
PNG
(3-(4-Chloro-phenyl)-5-(3-chloro-thiophen-2-yl)-[1,...)
Show SMILES Clc1ccsc1-c1nc(no1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H6Cl2N2OS/c13-8-3-1-7(2-4-8)11-15-12(17-16-11)10-9(14)5-6-18-10/h1-6H
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n/an/an/an/a 790n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50340541
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)nn1
Show InChI InChI=1S/C23H22FN5O5S/c24-9-11-27-13-16(25-26-27)14-28-21-7-6-19(12-20(21)22(30)23(28)31)35(32,33)29-10-8-17(29)15-34-18-4-2-1-3-5-18/h1-7,12-13,17H,8-11,14-15H2/t17-/m0/s1
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n/an/an/an/a 800n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171424
PNG
(5-(3-Bromo-furan-2-yl)-3-(4-chloro-phenyl)-[1,2,4]...)
Show SMILES Clc1ccc(cc1)-c1noc(n1)-c1occc1Br
Show InChI InChI=1S/C12H6BrClN2O2/c13-9-5-6-17-10(9)12-15-11(16-18-12)7-1-3-8(14)4-2-7/h1-6H
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n/an/an/an/a 830n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171413
PNG
(2-[5-(3-Bromo-furan-2-yl)-[1,2,4]oxadiazol-3-yl]-5...)
Show SMILES Clc1ccc(nc1)-c1noc(n1)-c1occc1Br
Show InChI InChI=1S/C11H5BrClN3O2/c12-7-3-4-17-9(7)11-15-10(16-18-11)8-2-1-6(13)5-14-8/h1-5H
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n/an/an/an/a 840n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171425
PNG
(5-(3-Chloro-thiophen-2-yl)-3-(4-trifluoromethoxy-p...)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C13H6ClF3N2O2S/c14-9-5-6-22-10(9)12-18-11(19-21-12)7-1-3-8(4-2-7)20-13(15,16)17/h1-6H
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n/an/an/an/a 890n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50171417
PNG
(5-(3-Chloro-thiophen-2-yl)-3-(3-trifluoromethyl-ph...)
Show SMILES FC(F)(F)c1cccc(c1)-c1noc(n1)-c1sccc1Cl
Show InChI InChI=1S/C13H6ClF3N2OS/c14-9-4-5-21-10(9)12-18-11(19-20-12)7-2-1-3-8(6-7)13(15,16)17/h1-6H
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n/an/an/an/a 900n/an/an/an/a



Maxim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 h at 37 degree C


J Med Chem 48: 5215-23 (2005)

More data for this
Ligand-Target Pair
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