Compound Detail

CHEMBL597085

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Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL597085
Phase	Preclinical
Structure Type	MOL
InChI Key	XGEZUDQJNIYFQW-ZERQICDMSA-N
Parent Compound	CHEMBL1198142
Active Moiety	CHEMBL1198142

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.6

MW (Da)

5.96

ALogP

HBA

HBD

63.7

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.3

IC50 1 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	IC50	8.7	8.7	2.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	8.3	8.3	5.0	1
Synaptic vesicular amine transporter CHEMBL4828	Ki	4.97	4.97	10800.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	4.79	4.79	16200.0	1
Unchecked CHEMBL612545	Ki	4.75	4.75	18000.0	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	4.54	4.54	29100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	2.0	nM	8.7	Antagonist activity at alpha4beta2 nAChR in rat brain synaptosomes assessed as i...	20036131
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	5.0	nM	8.3	Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by l...	20036131
Synaptic vesicular amine transporter	Ki	=	10800.0	nM	4.97	Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintil...	20036131
Sodium-dependent serotonin transporter	Ki	=	16200.0	nM	4.79	Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by li...	20036131
Unchecked	Ki	=	18000.0	nM	4.75	Displacement of [3H]MLA from alpha7 nAChR in rat brain homogenate by liquid scin...	20036131
Sodium-dependent dopamine transporter	Ki	=	29100.0	nM	4.54	Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid ...	20036131

PubMed	DOI	Target Context	# Activities
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	2
20036131	10.1016/j.bmc.2009.12.002	Synaptic vesicular amine transporter	1
20036131	10.1016/j.bmc.2009.12.002	Unchecked	1
20036131	10.1016/j.bmc.2009.12.002	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine