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CHEMBL296019 (3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester::4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester

SMILES: COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1

InChI Key: InChIKey=GDFVYUDIAQQDTA-OLZOCXBDSA-N

Data: 11 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match
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Other Databases links: PubChem cid PubChem sid ZINC 0

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50099288    Zinc 0: unavailable per Zinc DB. Zinc 1: purchasable, 2 weeks to supply. Zinc 2: made on demand. Zinc 4: potentially available
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
Norepinephrine transporter


(Rattus norvegicus)
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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PC sid
UniChem
ZINC 0

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AffyNet 
PubMed
90.0n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE radioligand


J Med Chem 44: 1615-22 (2001)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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ZINC 0

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PubMed
228.0n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA


J Med Chem 44: 1615-22 (2001)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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PubMed
233.0n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.


Bioorg Med Chem Lett 11: 2079-83 (2001)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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Article
PubMed
233.0n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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PubMed
248.0n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes


J Med Chem 44: 1615-22 (2001)

More data for this
Ligand-Target Pair
Norepinephrine transporter


(Rattus norvegicus)
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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UniChem
ZINC 0

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AffyNet 
PubMed
252.0n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]NE from Norepinephrine transporter of rat brain


Bioorg Med Chem Lett 11: 2079-83 (2001)

More data for this
Ligand-Target Pair
Norepinephrine transporter


(Rattus norvegicus)
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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CHEMBL
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PC sid
UniChem
ZINC 0

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AffyNet 
Article
PubMed
252.0n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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ZINC 0

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PubMed
315.0n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane


Bioorg Med Chem Lett 11: 2079-83 (2001)

More data for this
Ligand-Target Pair
Serotonin Transporter (SERT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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PubMed
5880.0n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of high affinity serotonin uptake into rat synaptosomes using [3H]5-HT


J Med Chem 44: 1615-22 (2001)

More data for this
Ligand-Target Pair
Serotonin Transporter (SERT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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PC cid
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UniChem
ZINC 0

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AffyNet 
Article
PubMed
8490.0n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain


Citation and Details
More data for this
Ligand-Target Pair
Serotonin Transporter (SERT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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CHEMBL
PC cid
PC sid
UniChem
ZINC 0

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AffyNet 
PubMed
8490.0n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]5-HT from serotonin transporter of rat brain


Bioorg Med Chem Lett 11: 2079-83 (2001)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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Article
PubMed
n/an/a 197.0n/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes


Citation and Details
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
CHEMBL296019
PNG
((3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1
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PubMed
n/an/a 35.0n/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)


Citation and Details
More data for this
Ligand-Target Pair