BDBM50336345 4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl)phenoxy)benzoic acid hydrochloride::APLAVIROC::CHEMBL1668019

SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1

InChI Key InChIKey=GWNOTCOIYUNTQP-FQLXRVMXSA-N

Data  14 IC50  1 Kd

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50336345   

TargetC-C chemokine receptor type 5(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 5.62nMAssay Description:Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR lucifera...More data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Mus musculus)
Nirma University

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 0.400nMAssay Description:Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hrMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2D6More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP3A4More data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 34nMAssay Description:Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization Ca assayMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 5.80nMAssay Description:Displacement of MIP-1alpha from human CCR5 expressed in CHO cellsMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 5.80nMAssay Description:Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced chemotaxisMore data for this Ligand-Target Pair
TargetC-X-C chemokine receptor type 4(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Antagonist activity at CXCR4 assessed as inhibition of SDF1-induced calcium mobilizationMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 46nMAssay Description:Antagonist activity at human CCR5 assessed as inhibition of RANTES-induced calcium mobilizationMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Oryctolagus cuniculus)
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Antagonist activity at rabbit CCR5 assessed as inhibition of RANTES-induced calcium mobilizationMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 5.60E+3nMAssay Description:Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressin...More data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 3.40E+4nMAssay Description:Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilizationMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Rattus norvegicus)
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Antagonist activity at rat CCR5 assessed as inhibition of RANTES-induced calcium mobilizationMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataKd:  3nMAssay Description:Binding affinity to CCR5More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50336345(4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...)
Show SMILES CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1
Show InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C9More data for this Ligand-Target Pair