Compound Detail

CHEMBL596683

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CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccccc1)c1ccccc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596683
Phase	Preclinical
Structure Type	MOL
InChI Key	YVMRIPHNJBYXOO-YZPAJFGESA-N
Parent Compound	CHEMBL1198125
Active Moiety	CHEMBL1198125

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.6

MW (Da)

5.65

ALogP

HBA

HBD

63.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.1

IC50 1 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	8.1	8.1	8.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	IC50	5.8	5.8	1600.0	1
Synaptic vesicular amine transporter CHEMBL4828	Ki	5.46	5.46	3500.0	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	4.97	4.97	10700.0	1
Unchecked CHEMBL612545	Ki	4.46	4.46	34800.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	4.43	4.43	37300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	8.0	nM	8.1	Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by l...	20036131
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	1600.0	nM	5.8	Antagonist activity at alpha4beta2 nAChR in rat brain synaptosomes assessed as i...	20036131
Synaptic vesicular amine transporter	Ki	=	3500.0	nM	5.46	Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintil...	20036131
Sodium-dependent dopamine transporter	Ki	=	10700.0	nM	4.97	Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid ...	20036131
Unchecked	Ki	=	34800.0	nM	4.46	Displacement of [3H]MLA from alpha7 nAChR in rat brain homogenate by liquid scin...	20036131
Sodium-dependent serotonin transporter	Ki	=	37300.0	nM	4.43	Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by li...	20036131

PubMed	DOI	Target Context	# Activities
20036131	10.1016/j.bmc.2009.12.002	Sodium-dependent dopamine transporter	2
20036131	10.1016/j.bmc.2009.12.002	Neuronal acetylcholine receptor; alpha4/beta2	2
20036131	10.1016/j.bmc.2009.12.002	Sodium-dependent serotonin transporter	1
20036131	10.1016/j.bmc.2009.12.002	Unchecked	1
20036131	10.1016/j.bmc.2009.12.002	Synaptic vesicular amine transporter	1

Data from ChEMBL 36 via Core Engine