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BDBM50443541 CHEMBL3091687

SMILES: NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12

InChI Key: InChIKey=MYCKNKHATQGHEV-YADHBBJMSA-N

Data: 32 IC50  1 EC50

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 33 hits for monomerid = 50443541   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 112n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.036
BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 66n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inh...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of SDF-1alpha/forskolin-induced cAMP production


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells after 90 mins


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a>2.00E+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))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/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
Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay


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))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 6.30n/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 2D6


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 320n/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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 1.49E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of mu opioid receptor (unknown origin)


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a>1.40E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at mAChR in human CCRF-CEM cells assessed as inhibition of acetylcholine-induced calcium flux pretreated for 25 mins followed by ...


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a>1.20E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of nAChR alpha1 (unknown origin)


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 320n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition ...


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of adrenergic alpha2A receptor (unknown origin)


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1...


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a>3.33E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at mAChR in human CCRF-CEM cells assessed as inhibition of acetylcholine-induced calcium release preincubated for 25 mins followe...


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed b...


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 320n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


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


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 8.92E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at mAChR in human CCRF-CEM cells assessed as inhibition of acetylcholine-stimulated Ca2+ flux pretreated for 25 mins followed by ...


ACS Med Chem Lett 9: 17-22 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00381
BindingDB Entry DOI: 10.7270/Q2NG4T6G
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1...


ACS Med Chem Lett 9: 17-22 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00381
BindingDB Entry DOI: 10.7270/Q2NG4T6G
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 9.71E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as in...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 414n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as in...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 288n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inh...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 91n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of S...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 197n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as in...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 152n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as in...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin) assessed as inhibition of SDF-1-induced beta-arrestin recruitment incubated for 30 mins prior to SDF-1 ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair