Compound Detail

CHEMBL422290

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CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL422290
Phase	Preclinical
Structure Type	MOL
InChI Key	WSLCFIYYDJNWLK-KAXARAQCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.6

MW (Da)

4.42

ALogP

HBA

HBD

29.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	9.64	8.94	0.2	2
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.79	7.79	16.3	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.54	7.54	28.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	0.227	nM	9.64	The compound was tested in vitro for high binding affinity for the Dopamine tran...	9804682
Sodium-dependent dopamine transporter	IC50	=	5.69	nM	8.24	The compound was tested in vitro for low binding affinity for the Dopamine trans...	9804682
Sodium-dependent noradrenaline transporter	IC50	=	16.3	nM	7.79	The compound was tested in vitro for binding affinity for the norepinephrine tra...	9804682
Sodium-dependent serotonin transporter	IC50	=	28.5	nM	7.54	The compound was tested in vitro for binding affinity for the serotonin transpor...	9804682

PubMed	DOI	Target Context	# Activities
9804682	10.1021/jm981008a	Sodium-dependent dopamine transporter	2
9804682	10.1021/jm981008a	Sodium-dependent noradrenaline transporter	1
9804682	10.1021/jm981008a	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine