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SMILES: CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1

InChI Key: InChIKey=BMSOROVJUNRKSM-IZLXSDGUSA-N

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50270019   
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
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF...

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/m1/s1
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n/an/a<5.00E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/m1/s1
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n/an/a 1.77E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/m1/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF...

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/m1/s1
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n/an/a 6.21E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addi...

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/m1/s1
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n/an/a<5.00E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/m1/s1
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n/an/a<5.00E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Mus musculus)		BDBM50270019
PNG
(CHEMBL4065224)
Show SMILES CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CNC1CCOCC1 |r|
Show InChI InChI=1S/C30H44N4O/c1-30(2,22-33-26-12-17-35-18-13-26)14-16-34(28-11-5-9-23-10-6-15-31-29(23)28)21-27-19-24-7-3-4-8-25(24)20-32-27/h3-4,6-8,10,15,26-28,32-33H,5,9,11-14,16-22H2,1-2H3/t27-,28+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR4

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair