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PubMed code 18990568

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
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
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246354
PNG
((S)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pipe...)
Show SMILES OC[C@H](C1CCN(CC1)C(=O)C=Cc1cc(F)cc(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |r,w:11.11|
Show InChI InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/t26-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246351
PNG
((+/-)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pi...)
Show SMILES OCC(C1CCN(CC1)C(=O)C=Cc1cc(F)cc(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |w:11.11|
Show InChI InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)
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n/an/a 6n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246352
PNG
((+/-)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pi...)
Show SMILES OCC(C1CCN(CC1)C(=O)C=Cc1ccc(Cl)c(Cl)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |w:11.11|
Show InChI InChI=1S/C28H32Cl2N4O2/c29-24-5-3-19(16-25(24)30)4-6-27(36)34-14-9-21(10-15-34)26(18-35)33-12-7-20(8-13-33)23-17-32-28-22(23)2-1-11-31-28/h1-6,11,16-17,20-21,26,35H,7-10,12-15,18H2,(H,31,32)
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n/an/a 6n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246304
PNG
((+/-)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pi...)
Show SMILES OCC(C1CCN(CC1)C(=O)C=Cc1cc(F)c(F)c(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |w:11.11|
Show InChI InChI=1S/C28H31F3N4O2/c29-23-14-18(15-24(30)27(23)31)3-4-26(37)35-12-7-20(8-13-35)25(17-36)34-10-5-19(6-11-34)22-16-33-28-21(22)2-1-9-32-28/h1-4,9,14-16,19-20,25,36H,5-8,10-13,17H2,(H,32,33)
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n/an/a 7n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246353
PNG
((+/-)-4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piper...)
Show SMILES OCC(C1CCN(CC1)C(=O)Nc1ccc(Cl)c(Cl)c1)N1CCC(CC1)c1c[nH]c2ncccc12
Show InChI InChI=1S/C26H31Cl2N5O2/c27-22-4-3-19(14-23(22)28)31-26(35)33-12-7-18(8-13-33)24(16-34)32-10-5-17(6-11-32)21-15-30-25-20(21)2-1-9-29-25/h1-4,9,14-15,17-18,24,34H,5-8,10-13,16H2,(H,29,30)(H,31,35)
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n/an/a 14n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246303
PNG
(2-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl...)
Show SMILES OC(=O)C(C1CCN(CC1)C(=O)C=Cc1cc(F)c(F)c(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |w:12.12|
Show InChI InChI=1S/C28H29F3N4O3/c29-22-14-17(15-23(30)25(22)31)3-4-24(36)34-10-7-19(8-11-34)26(28(37)38)35-12-5-18(6-13-35)21-16-33-27-20(21)2-1-9-32-27/h1-4,9,14-16,18-19,26H,5-8,10-13H2,(H,32,33)(H,37,38)
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n/an/a 17n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246302
PNG
(2-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl...)
Show SMILES NC(=O)C(C1CCN(CC1)C(=O)C=Cc1cc(F)c(F)c(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |w:12.12|
Show InChI InChI=1S/C28H30F3N5O2/c29-22-14-17(15-23(30)25(22)31)3-4-24(37)35-10-7-19(8-11-35)26(27(32)38)36-12-5-18(6-13-36)21-16-34-28-20(21)2-1-9-33-28/h1-4,9,14-16,18-19,26H,5-8,10-13H2,(H2,32,38)(H,33,34)
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n/an/a 960n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246259
PNG
(1-(4-((4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-...)
Show SMILES Fc1cc(C=CC(=O)N2CCC(CN3CCC(CC3)c3c[nH]c4ncccc34)CC2)cc(F)c1F |w:5.5|
Show InChI InChI=1S/C27H29F3N4O/c28-23-14-19(15-24(29)26(23)30)3-4-25(35)34-12-5-18(6-13-34)17-33-10-7-20(8-11-33)22-16-32-27-21(22)2-1-9-31-27/h1-4,9,14-16,18,20H,5-8,10-13,17H2,(H,31,32)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50246258
PNG
(CHEMBL487074 | ethyl 2-(4-(1H-pyrrolo[2,3-b]pyridi...)
Show SMILES CCOC(=O)C(C1CCN(CC1)C(=O)C=Cc1cc(F)c(F)c(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |w:14.14|
Show InChI InChI=1S/C30H33F3N4O3/c1-2-40-30(39)28(37-14-7-20(8-15-37)23-18-35-29-22(23)4-3-11-34-29)21-9-12-36(13-10-21)26(38)6-5-19-16-24(31)27(33)25(32)17-19/h3-6,11,16-18,20-21,28H,2,7-10,12-15H2,1H3,(H,34,35)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50246354
PNG
((S)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pipe...)
Show SMILES OC[C@H](C1CCN(CC1)C(=O)C=Cc1cc(F)cc(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |r,w:11.11|
Show InChI InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/t26-/m1/s1
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n/an/a 1.33E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50246354
PNG
((S)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pipe...)
Show SMILES OC[C@H](C1CCN(CC1)C(=O)C=Cc1cc(F)cc(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |r,w:11.11|
Show InChI InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/t26-/m1/s1
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n/an/a 2.06E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using dibenzylfluorescein as substrate

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50246354
PNG
((S)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pipe...)
Show SMILES OC[C@H](C1CCN(CC1)C(=O)C=Cc1cc(F)cc(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |r,w:11.11|
Show InChI InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/t26-/m1/s1
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n/an/a 2.52E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50246354
PNG
((S)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pipe...)
Show SMILES OC[C@H](C1CCN(CC1)C(=O)C=Cc1cc(F)cc(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |r,w:11.11|
Show InChI InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/t26-/m1/s1
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n/an/a 2.71E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50246354
PNG
((S)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pipe...)
Show SMILES OC[C@H](C1CCN(CC1)C(=O)C=Cc1cc(F)cc(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |r,w:11.11|
Show InChI InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/t26-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using 7-benzyloxyquinoline as substrate

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50246354
PNG
((S)-1-(4-(1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pipe...)
Show SMILES OC[C@H](C1CCN(CC1)C(=O)C=Cc1cc(F)cc(F)c1)N1CCC(CC1)c1c[nH]c2ncccc12 |r,w:11.11|
Show InChI InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/t26-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

Bioorg Med Chem Lett 18: 6468-70 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.061
BindingDB Entry DOI: 10.7270/Q2V40V1J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%