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Compile Data Set for Download or QSAR

Found 84 hits from Chiroscience Ltd   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50213867
PNG
(CHEMBL329303)
Show SMILES COC(=O)c1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C20H16N4O4/c1-28-19(26)14-8-5-9-15(10-14)24-17-16(21-12-22-17)18(25)23(20(24)27)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22)
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n/an/a 9n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214164
PNG
(CHEMBL100011)
Show SMILES COc1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C19H16N4O3/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 20n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Relative inhibition of phosphodiesterase 4 activity and Rolipram binding to PDE4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Rolipram binding to PDE4 at 1 uM


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214288
PNG
(CHEMBL98483)
Show SMILES Clc1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C18H13ClN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21)
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n/an/a 42n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding to PDE4


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214284
PNG
(CHEMBL420265)
Show SMILES O=c1n(Cc2ccccc2)c(=O)c2[nH]cnc2n1-c1ccccc1
Show InChI InChI=1S/C18H14N4O2/c23-17-15-16(20-12-19-15)22(14-9-5-2-6-10-14)18(24)21(17)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214287
PNG
(CHEMBL316499)
Show SMILES Fc1ccccc1-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C18H13FN4O2/c19-13-8-4-5-9-14(13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,21)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214509
PNG
(CHEMBL101301)
Show SMILES Nc1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C18H15N5O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10,19H2,(H,20,21)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216236
PNG
(CHEMBL89860)
Show SMILES CCn1cc(C(=O)NCCc2ccncc2)c(=S)c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C20H18F3N3OS/c1-2-26-12-16(19(27)25-10-7-13-5-8-24-9-6-13)18(28)15-11-14(20(21,22)23)3-4-17(15)26/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,25,27)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216272
PNG
(CHEMBL415474)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1c2ccccc2c(cc1=O)-c1ccccc1
Show InChI InChI=1S/C23H19NO5S/c1-28-21-13-12-17(14-22(21)29-2)30(26,27)24-20-11-7-6-10-18(20)19(15-23(24)25)16-8-4-3-5-9-16/h3-15H,1-2H3
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216262
PNG
(CHEMBL90278)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1ccc2ccccc2c1=O
Show InChI InChI=1S/C17H15NO5S/c1-22-15-8-7-13(11-16(15)23-2)24(20,21)18-10-9-12-5-3-4-6-14(12)17(18)19/h3-11H,1-2H3
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216269
PNG
(CHEMBL410340)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1c(cc2ccccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C23H19NO5S/c1-28-21-13-12-18(15-22(21)29-2)30(26,27)24-20(16-8-4-3-5-9-16)14-17-10-6-7-11-19(17)23(24)25/h3-15H,1-2H3
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216235
PNG
(CHEMBL89569)
Show SMILES CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C21H19F3N2O2/c1-2-26-13-17(20(28)25-11-10-14-6-4-3-5-7-14)19(27)16-12-15(21(22,23)24)8-9-18(16)26/h3-9,12-13H,2,10-11H2,1H3,(H,25,28)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214286
PNG
(CHEMBL317172)
Show SMILES Cc1ccccc1-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C19H16N4O2/c1-13-7-5-6-10-15(13)23-17-16(20-12-21-17)18(24)22(19(23)25)11-14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,20,21)
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n/an/a 670n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216237
PNG
(CHEMBL90054)
Show SMILES CCn1cc(C(=O)NC2CCc3cc(OC)c(OC)cc23)c(=O)c2cc(ccc12)C(F)(F)F
Show InChI InChI=1/C24H23F3N2O4/c1-4-29-12-17(22(30)16-10-14(24(25,26)27)6-8-19(16)29)23(31)28-18-7-5-13-9-20(32-2)21(33-3)11-15(13)18/h6,8-12,18H,4-5,7H2,1-3H3,(H,28,31)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50213843
PNG
(CHEMBL99494)
Show SMILES Cc1ccccc1-n1c2nc[nH]c2c(=O)n(Cc2cccs2)c1=O
Show InChI InChI=1S/C17H14N4O2S/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19)
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n/an/a 1.02E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216225
PNG
(CHEMBL89127)
Show SMILES CCn1cc(C(=O)N\N=C\c2ccccc2Cl)c(=O)c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C20H15ClF3N3O2/c1-2-27-11-15(19(29)26-25-10-12-5-3-4-6-16(12)21)18(28)14-9-13(20(22,23)24)7-8-17(14)27/h3-11H,2H2,1H3,(H,26,29)/b25-10+
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214507
PNG
(CHEMBL318727)
Show SMILES Cc1ccccc1-n1c2nc[nH]c2c(=O)n(Cc2ccco2)c1=O
Show InChI InChI=1S/C17H14N4O3/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216240
PNG
(CHEMBL89510)
Show SMILES CCn1cc(C(=O)NCCc2ccncc2)c(=O)c2cnc(nc12)N1CCCC1
Show InChI InChI=1S/C21H24N6O2/c1-2-26-14-17(20(29)23-10-7-15-5-8-22-9-6-15)18(28)16-13-24-21(25-19(16)26)27-11-3-4-12-27/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3,(H,23,29)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50071804
PNG
(CHEMBL314962 | N-Furan-2-ylmethyl-3,4-dimethoxy-N-...)
Show SMILES CCCN(Cc1ccco1)S(=O)(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C16H21NO5S/c1-4-9-17(12-13-6-5-10-22-13)23(18,19)14-7-8-15(20-2)16(11-14)21-3/h5-8,10-11H,4,9,12H2,1-3H3
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216284
PNG
(CHEMBL420805)
Show SMILES COc1ccc(cc1OCCCCCc1ccccc1)S(=O)(=O)N(Cc1cccnc1)S(C)(=O)=O
Show InChI InChI=1S/C25H30N2O6S2/c1-32-24-15-14-23(18-25(24)33-17-8-4-7-12-21-10-5-3-6-11-21)35(30,31)27(34(2,28)29)20-22-13-9-16-26-19-22/h3,5-6,9-11,13-16,18-19H,4,7-8,12,17,20H2,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216223
PNG
(CHEMBL89708)
Show SMILES CCn1cc(C(=O)NCCc2ccncc2)c(=O)c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C20H18F3N3O2/c1-2-26-12-16(19(28)25-10-7-13-5-8-24-9-6-13)18(27)15-11-14(20(21,22)23)3-4-17(15)26/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,25,28)
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Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216291
PNG
(CHEMBL88948)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1c(cc2ncccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C22H18N2O5S/c1-28-20-11-10-16(13-21(20)29-2)30(26,27)24-19(15-7-4-3-5-8-15)14-18-17(22(24)25)9-6-12-23-18/h3-14H,1-2H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50213840
PNG
(CHEMBL98654)
Show SMILES C[S+]([O-])c1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1/C19H16N4O3S/c1-27(26)15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of rolipram binding


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216258
PNG
(CHEMBL542902)
Show SMILES Cl.CCCn1cc(C(=O)NCCc2ccncc2)c(=O)c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C21H20F3N3O2.ClH/c1-2-11-27-13-17(20(29)26-10-7-14-5-8-25-9-6-14)19(28)16-12-15(21(22,23)24)3-4-18(16)27;/h3-6,8-9,12-13H,2,7,10-11H2,1H3,(H,26,29);1H
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n/an/a 1.70E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216239
PNG
(CHEMBL262644)
Show SMILES CCn1cc(C(=O)NC2CCc3cc(NC(C)=O)ccc23)c(=O)c2cnc(nc12)N1CCCC1
Show InChI InChI=1/C25H28N6O3/c1-3-30-14-20(22(33)19-13-26-25(29-23(19)30)31-10-4-5-11-31)24(34)28-21-9-6-16-12-17(27-15(2)32)7-8-18(16)21/h7-8,12-14,21H,3-6,9-11H2,1-2H3,(H,27,32)(H,28,34)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216265
PNG
(CHEMBL91526)
Show SMILES CCCN(Cc1ccc(cc1)C(=O)NC)S(=O)(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C20H26N2O5S/c1-5-12-22(14-15-6-8-16(9-7-15)20(23)21-2)28(24,25)17-10-11-18(26-3)19(13-17)27-4/h6-11,13H,5,12,14H2,1-4H3,(H,21,23)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216275
PNG
(CHEMBL315963)
Show SMILES COc1ccc(cc1OC1CCCC1)S(=O)(=O)N(Cc1cccnc1)S(C)(=O)=O
Show InChI InChI=1S/C19H24N2O6S2/c1-26-18-10-9-17(12-19(18)27-16-7-3-4-8-16)29(24,25)21(28(2,22)23)14-15-6-5-11-20-13-15/h5-6,9-13,16H,3-4,7-8,14H2,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214287
PNG
(CHEMBL316499)
Show SMILES Fc1ccccc1-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C18H13FN4O2/c19-13-8-4-5-9-14(13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,21)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDE4


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216273
PNG
(CHEMBL88399)
Show SMILES COc1ccc2CCC(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2c1
Show InChI InChI=1/C18H21NO5S/c1-22-13-6-4-12-5-8-16(15(12)10-13)19-25(20,21)14-7-9-17(23-2)18(11-14)24-3/h4,6-7,9-11,16,19H,5,8H2,1-3H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216292
PNG
(CHEMBL89478)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(Cc1cccnc1)S(=O)(=O)CCNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H25N3O8S3/c1-32-21-11-10-20(15-22(21)33-2)36(30,31)25(17-18-7-6-12-23-16-18)34(26,27)14-13-24-35(28,29)19-8-4-3-5-9-19/h3-12,15-16,24H,13-14,17H2,1-2H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216274
PNG
(CHEMBL88524)
Show SMILES COc1ccc(cc1OC)C(=O)NC1CCc2ccccc12
Show InChI InChI=1/C18H19NO3/c1-21-16-10-8-13(11-17(16)22-2)18(20)19-15-9-7-12-5-3-4-6-14(12)15/h3-6,8,10-11,15H,7,9H2,1-2H3,(H,19,20)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Binding activity towards Rolipram binding site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2629-34 (1998)


Article DOI: 10.1016/s0960-894x(98)00490-9
BindingDB Entry DOI: 10.7270/Q2M32XZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216262
PNG
(CHEMBL90278)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1ccc2ccccc2c1=O
Show InChI InChI=1S/C17H15NO5S/c1-22-15-8-7-13(11-16(15)23-2)24(20,21)18-10-9-12-5-3-4-6-14(12)17(18)19/h3-11H,1-2H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of Rolipram binding to phosphodiesterase 4 at 20 uM


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50213867
PNG
(CHEMBL329303)
Show SMILES COC(=O)c1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C20H16N4O4/c1-28-19(26)14-8-5-9-15(10-14)24-17-16(21-12-22-17)18(25)23(20(24)27)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22)
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n/an/a 4.08E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDE4


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216289
PNG
(CHEMBL88384)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(CCC#N)C1CCc2ccccc12
Show InChI InChI=1/C20H22N2O4S/c1-25-19-11-9-16(14-20(19)26-2)27(23,24)22(13-5-12-21)18-10-8-15-6-3-4-7-17(15)18/h3-4,6-7,9,11,14,18H,5,8,10,13H2,1-2H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50213843
PNG
(CHEMBL99494)
Show SMILES Cc1ccccc1-n1c2nc[nH]c2c(=O)n(Cc2cccs2)c1=O
Show InChI InChI=1S/C17H14N4O2S/c1-11-5-2-3-7-13(11)21-15-14(18-10-19-15)16(22)20(17(21)23)9-12-6-4-8-24-12/h2-8,10H,9H2,1H3,(H,18,19)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDE4


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216287
PNG
(CHEMBL313600)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1CCc2ccccc12
Show InChI InChI=1S/C16H17NO4S/c1-20-15-8-7-13(11-16(15)21-2)22(18,19)17-10-9-12-5-3-4-6-14(12)17/h3-8,11H,9-10H2,1-2H3
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n/an/a 4.30E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216265
PNG
(CHEMBL91526)
Show SMILES CCCN(Cc1ccc(cc1)C(=O)NC)S(=O)(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C20H26N2O5S/c1-5-12-22(14-15-6-8-16(9-7-15)20(23)21-2)28(24,25)17-10-11-18(26-3)19(13-17)27-4/h6-11,13H,5,12,14H2,1-4H3,(H,21,23)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Binding activity towards Rolipram binding site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216275
PNG
(CHEMBL315963)
Show SMILES COc1ccc(cc1OC1CCCC1)S(=O)(=O)N(Cc1cccnc1)S(C)(=O)=O
Show InChI InChI=1S/C19H24N2O6S2/c1-26-18-10-9-17(12-19(18)27-16-7-3-4-8-16)29(24,25)21(28(2,22)23)14-15-6-5-11-20-13-15/h5-6,9-13,16H,3-4,7-8,14H2,1-2H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Binding activity towards Rolipram binding site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214284
PNG
(CHEMBL420265)
Show SMILES O=c1n(Cc2ccccc2)c(=O)c2[nH]cnc2n1-c1ccccc1
Show InChI InChI=1S/C18H14N4O2/c23-17-15-16(20-12-19-15)22(14-9-5-2-6-10-14)18(24)21(17)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDE4


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216260
PNG
(CHEMBL313397)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(Cc1ccccc1)Cc1cccnc1
Show InChI InChI=1S/C21H22N2O4S/c1-26-20-11-10-19(13-21(20)27-2)28(24,25)23(15-17-7-4-3-5-8-17)16-18-9-6-12-22-14-18/h3-14H,15-16H2,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216283
PNG
(CHEMBL328733)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)NC1CCc2cc(Cl)ccc12
Show InChI InChI=1/C17H18ClNO4S/c1-22-16-8-5-13(10-17(16)23-2)24(20,21)19-15-7-3-11-9-12(18)4-6-14(11)15/h4-6,8-10,15,19H,3,7H2,1-2H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216263
PNG
(CHEMBL313096)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(Cc1ccccn1)C1CCc2ccccc12
Show InChI InChI=1/C23H24N2O4S/c1-28-22-13-11-19(15-23(22)29-2)30(26,27)25(16-18-8-5-6-14-24-18)21-12-10-17-7-3-4-9-20(17)21/h3-9,11,13-15,21H,10,12,16H2,1-2H3
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n/an/a 5.30E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216270
PNG
(CHEMBL315779)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)NC1CCc2ccccc12
Show InChI InChI=1/C17H19NO4S/c1-21-16-10-8-13(11-17(16)22-2)23(19,20)18-15-9-7-12-5-3-4-6-14(12)15/h3-6,8,10-11,15,18H,7,9H2,1-2H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216271
PNG
(CHEMBL92362)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(Cc1cccnc1)S(C)(=O)=O
Show InChI InChI=1S/C15H18N2O6S2/c1-22-14-7-6-13(9-15(14)23-2)25(20,21)17(24(3,18)19)11-12-5-4-8-16-10-12/h4-10H,11H2,1-3H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214164
PNG
(CHEMBL100011)
Show SMILES COc1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C19H16N4O3/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)
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n/an/a 6.01E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDE4


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50216285
PNG
(CHEMBL328945)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N(CCC#N)C1CCCc2ccccc12
Show InChI InChI=1/C21H24N2O4S/c1-26-20-12-11-17(15-21(20)27-2)28(24,25)23(14-6-13-22)19-10-5-8-16-7-3-4-9-18(16)19/h3-4,7,9,11-12,15,19H,5-6,8,10,14H2,1-2H3
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n/an/a 6.40E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
In vitro binding activity towards catalytic site of phosphodiesterase 4


Bioorg Med Chem Lett 8: 2635-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00491-0
BindingDB Entry DOI: 10.7270/Q2MP52FN
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50214288
PNG
(CHEMBL98483)
Show SMILES Clc1cccc(c1)-n1c2nc[nH]c2c(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C18H13ClN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21)
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n/an/a 6.55E+3n/an/an/an/an/an/a



Chiroscience Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDE4


Bioorg Med Chem Lett 8: 2925-30 (1998)


Article DOI: 10.1016/s0960-894x(98)00524-1
BindingDB Entry DOI: 10.7270/Q2Z89FKG
More data for this
Ligand-Target Pair
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