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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 3' AND taxid = 10116   
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
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50337250
PNG
((S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-y...)
Show SMILES CCNC(=O)c1cnc(N2CCN([C@@H](CC)C2)C2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)c1
Show InChI InChI=1S/C26H35Cl2N5O/c1-3-22-18-32(25-24(28)15-20(16-30-25)26(34)29-4-2)13-14-33(22)23-9-11-31(12-10-23)17-19-5-7-21(27)8-6-19/h5-8,15-16,22-23H,3-4,9-14,17-18H2,1-2H3,(H,29,34)/t22-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat CXCR3


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50337251
PNG
((S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)pipe...)
Show SMILES CCNC(=O)c1cnc(N2CCN([C@@H](CC)C2)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(Cl)c1
Show InChI InChI=1S/C26H34Cl2FN5O/c1-3-21-17-33(25-23(28)13-19(15-31-25)26(35)30-4-2)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22H,3-4,7-12,16-17H2,1-2H3,(H,30,35)/t21-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat CXCR3


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50310487
PNG
((R)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trif...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H27F7N4O5S/c1-3-47(44,45)14-13-40(25(42)16-19-6-11-24(31)23(15-19)30(35,36)37)18(2)27-39-26-22(5-4-12-38-26)28(43)41(27)20-7-9-21(10-8-20)46-17-29(32,33)34/h4-12,15,18H,3,13-14,16-17H2,1-2H3/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP10 from rat CXCR3 expressed in human PBMC after 2 hrs in RPMI buffer by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349673
PNG
(CHEMBL1809039)
Show SMILES CN(C)CCn1cc2C[C@H]3N(C[C@@H](C=C3c3cccc1c23)C(=O)N1CCCC1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C30H35N5O2/c1-32(2)15-16-34-19-21-18-27-25(24-11-8-12-26(34)28(21)24)17-22(29(36)33-13-6-7-14-33)20-35(27)30(37)31-23-9-4-3-5-10-23/h3-5,8-12,17,19,22,27H,6-7,13-16,18,20H2,1-2H3,(H,31,37)/t22-,27-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC binding after 1 hr by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349672
PNG
(CHEMBL1809038)
Show SMILES OCCn1cc2C[C@H]3N(C[C@@H](C=C3c3cccc1c23)C(=O)N1CCCC1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C28H30N4O3/c33-14-13-31-17-19-16-25-23(22-9-6-10-24(31)26(19)22)15-20(27(34)30-11-4-5-12-30)18-32(25)28(35)29-21-7-2-1-3-8-21/h1-3,6-10,15,17,20,25,33H,4-5,11-14,16,18H2,(H,29,35)/t20-,25-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC binding after 1 hr by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50337218
PNG
((S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-y...)
Show SMILES C[C@H]1CN(CCN1C1CCN(Cc2ccc(Cl)cc2)CC1)c1ncc(cc1Cl)C(=O)NCc1ccc(F)c(F)c1
Show InChI InChI=1S/C30H33Cl2F2N5O/c1-20-18-38(12-13-39(20)25-8-10-37(11-9-25)19-21-2-5-24(31)6-3-21)29-26(32)15-23(17-35-29)30(40)36-16-22-4-7-27(33)28(34)14-22/h2-7,14-15,17,20,25H,8-13,16,18-19H2,1H3,(H,36,40)/t20-/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat CXCR3


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349679
PNG
(CHEMBL1809000)
Show SMILES O=C(Nc1ccccc1)N1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N1CCCCC1
Show InChI InChI=1S/C27H28N4O2/c32-26(30-12-5-2-6-13-30)19-14-22-21-10-7-11-23-25(21)18(16-28-23)15-24(22)31(17-19)27(33)29-20-8-3-1-4-9-20/h1,3-4,7-11,14,16,19,24,28H,2,5-6,12-13,15,17H2,(H,29,33)/t19-,24-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR3 in rat leukocytes assessed as inhibition of ITAC-induced cell migration by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349674
PNG
(CHEMBL1809040)
Show SMILES O=C(Nc1ccccc1)N1C[C@@H](C=C2[C@H]1Cc1cn(CCN3CCCC3)c3cccc2c13)C(=O)N1CCCC1
Show InChI InChI=1S/C32H37N5O2/c38-31(35-15-6-7-16-35)24-19-27-26-11-8-12-28-30(26)23(21-36(28)18-17-34-13-4-5-14-34)20-29(27)37(22-24)32(39)33-25-9-2-1-3-10-25/h1-3,8-12,19,21,24,29H,4-7,13-18,20,22H2,(H,33,39)/t24-,29-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC binding after 1 hr by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349675
PNG
(CHEMBL1809041)
Show SMILES O=C(Nc1ccccc1)N1C[C@@H](C=C2[C@H]1Cc1cn(CCN3CCCCC3)c3cccc2c13)C(=O)N1CCCC1
Show InChI InChI=1S/C33H39N5O2/c39-32(36-16-7-8-17-36)25-20-28-27-12-9-13-29-31(27)24(22-37(29)19-18-35-14-5-2-6-15-35)21-30(28)38(23-25)33(40)34-26-10-3-1-4-11-26/h1,3-4,9-13,20,22,25,30H,2,5-8,14-19,21,23H2,(H,34,40)/t25-,30-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC binding after 1 hr by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349678
PNG
(CHEMBL1806523)
Show SMILES O=C(Nc1ccccc1)N1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N1CCCC1
Show InChI InChI=1S/C26H26N4O2/c31-25(29-11-4-5-12-29)18-13-21-20-9-6-10-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-7-2-1-3-8-19/h1-3,6-10,13,15,18,23,27H,4-5,11-12,14,16H2,(H,28,32)/t18-,23-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR3 in rat leukocytes assessed as inhibition of ITAC-induced cell migration by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349676
PNG
(CHEMBL1809042)
Show SMILES CN1CCN(CCn2cc3C[C@H]4N(C[C@@H](C=C4c4cccc2c34)C(=O)N2CCCC2)C(=O)Nc2ccccc2)CC1
Show InChI InChI=1S/C33H40N6O2/c1-35-14-16-36(17-15-35)18-19-38-22-24-21-30-28(27-10-7-11-29(38)31(24)27)20-25(32(40)37-12-5-6-13-37)23-39(30)33(41)34-26-8-3-2-4-9-26/h2-4,7-11,20,22,25,30H,5-6,12-19,21,23H2,1H3,(H,34,41)/t25-,30-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC binding after 1 hr by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349677
PNG
(CHEMBL1809043)
Show SMILES O=C(Nc1ccccc1)N1C[C@@H](C=C2[C@H]1Cc1cn(CCN3CCOCC3)c3cccc2c13)C(=O)N1CCCC1
Show InChI InChI=1S/C32H37N5O3/c38-31(35-11-4-5-12-35)24-19-27-26-9-6-10-28-30(26)23(21-36(28)14-13-34-15-17-40-18-16-34)20-29(27)37(22-24)32(39)33-25-7-2-1-3-8-25/h1-3,6-10,19,21,24,29H,4-5,11-18,20,22H2,(H,33,39)/t24-,29-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC binding after 1 hr by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50299165
PNG
((6aR,9R)-N9,N9-diethyl-N7-phenyl-6,6a,8,9-tetrahyd...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1
Show InChI InChI=1S/C26H28N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-13,15,18,23,27H,3-4,14,16H2,1-2H3,(H,28,32)/t18-,23-/m1/s1
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n/an/a 74n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR3 in rat leukocytes assessed as inhibition of ITAC-induced cell migration by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349649
PNG
(CHEMBL1809008)
Show SMILES O=C(Nc1ccccc1)N1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H26N4O3/c31-25(29-9-11-33-12-10-29)18-13-21-20-7-4-8-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-5-2-1-3-6-19/h1-8,13,15,18,23,27H,9-12,14,16H2,(H,28,32)/t18-,23-/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR3 in rat leukocytes assessed as inhibition of ITAC-induced cell migration by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50337217
PNG
(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)pi...)
Show SMILES Fc1ccc(CNC(=O)c2cnc(N3CCN(CC3)C3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)c2)cc1F
Show InChI InChI=1S/C29H31Cl2F2N5O/c30-23-4-1-20(2-5-23)19-36-9-7-24(8-10-36)37-11-13-38(14-12-37)28-25(31)16-22(18-34-28)29(39)35-17-21-3-6-26(32)27(33)15-21/h1-6,15-16,18,24H,7-14,17,19H2,(H,35,39)
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n/an/a 97n/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at rat CXCR3


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349652
PNG
(CHEMBL1809011)
Show SMILES OC1CCN(CC1)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1ccccc1
Show InChI InChI=1S/C27H28N4O3/c32-20-9-11-30(12-10-20)26(33)18-13-22-21-7-4-8-23-25(21)17(15-28-23)14-24(22)31(16-18)27(34)29-19-5-2-1-3-6-19/h1-8,13,15,18,20,24,28,32H,9-12,14,16H2,(H,29,34)/t18-,24-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC binding after 1 hr by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Rattus norvegicus)
BDBM50349678
PNG
(CHEMBL1806523)
Show SMILES O=C(Nc1ccccc1)N1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N1CCCC1
Show InChI InChI=1S/C26H26N4O2/c31-25(29-11-4-5-12-29)18-13-21-20-9-6-10-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-7-2-1-3-8-19/h1-3,6-10,13,15,18,23,27H,4-5,11-12,14,16H2,(H,28,32)/t18-,23-/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Ex vivo receptor occupancy of CXCR3 in rat blood assessed as inhibition of ITAC binding after 1 hr by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair