Compound Detail

CHEMBL1079058

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CC(N)Cc1ccc(SCCN(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1079058
Phase	Preclinical
Structure Type	MOL
InChI Key	TWZJMUNEYGGMHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

238.4

MW (Da)

2.23

ALogP

HBA

HBD

29.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 6.0

IC50 1 meas. best 4.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SH-SY5Y CHEMBL614910	EC50	6.0	6.0	1000.0	1
Sodium-dependent serotonin transporter CHEMBL228	EC50	5.09	4.925	8128.3	2
HEK293 CHEMBL614818	EC50	5.06	5.06	8709.6	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	4.36	4.36	43290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SH-SY5Y	EC50	=	1000.0	nM	6.0	Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay	19717215
Sodium-dependent serotonin transporter	EC50	=	8128.31	nM	5.09	Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a...	19717215
HEK293	EC50	=	8709.64	nM	5.06	Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay	19717215
Sodium-dependent serotonin transporter	EC50	=	17378.01	nM	4.76	Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cel...	19717215
Sodium-dependent serotonin transporter	IC50	=	43290.0	nM	4.36	Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi...	19717215

PubMed	DOI	Target Context	# Activities
19717215	10.1016/j.ejmech.2009.07.027	Sodium-dependent serotonin transporter	4
19717215	10.1016/j.ejmech.2009.07.027	SH-SY5Y	2
19717215	10.1016/j.ejmech.2009.07.027	HEK293	1

Data from ChEMBL 36 via Core Engine