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BDBM50098410 CHEMBL3593402

InChI string: InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2

SMILES: Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1

InChI Key: InChIKey=YYOKDTWKQIVDFK-NWKOLCKGNA-N

Data: 6 IC50

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 6 hits for monomerid = 50098410   
Target
(Institution)
LigandTarget
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
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50098410
PNG
(CHEMBL3593402)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
Show InChI InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2
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Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd, 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay


Citation and Details
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50098410
PNG
(CHEMBL3593402)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
Show InChI InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2
PDB

KEGG

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd, 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay


Citation and Details
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50098410
PNG
(CHEMBL3593402)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
Show InChI InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2
NCI pathway
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PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method


Bioorg Med Chem 24: 3716-26 (2016)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50098410
PNG
(CHEMBL3593402)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
Show InChI InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2
Reactome pathway
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UniChem

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PubMed
n/an/a 2.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine reuptake incubated for 45 mins measured after 30 mins by topcount meth...


Bioorg Med Chem 24: 3716-26 (2016)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50098410
PNG
(CHEMBL3593402)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
Show InChI InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytryptamine reuptake incubated for 20 mins measured after 30 mins by topcoun...


Bioorg Med Chem 24: 3716-26 (2016)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50098410
PNG
(CHEMBL3593402)
Show SMILES Cl.CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
Show InChI InChI=1/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd, 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay


Citation and Details
More data for this
Ligand-Target Pair