Compound Detail

CHEMBL1165387

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CSc1ccc(CC(Cc2ccc(SC)cc2)NC(C)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1165387
Phase	Preclinical
Structure Type	MOL
InChI Key	YNTFMGFIRKOQIO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.5

MW (Da)

4.42

ALogP

HBA

HBD

29.1

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 13 meas. best 4.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK293 CHEMBL614818	EC50	4.59	4.3467	25704.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK293	EC50	=	25703.96	nM	4.59	Cytotoxicity against human HEK293 cells over expressing human NET assessed as ce...	20466553
HEK293	EC50	=	38904.51	nM	4.41	Cytotoxicity against human HEK293 cells over expressing human SERT assessed as c...	20466553
HEK293	EC50	=	39810.72	nM	4.4	Cytotoxicity against human HEK293 cells expressing human SERT assessed as decrea...	21227702
HEK293	EC50	=	50118.72	nM	4.3	Cytotoxicity against human HEK293 cells assessed as cell viability after 48 hrs ...	20466553
HEK293	EC50	=	50118.72	nM	4.3	Cytotoxicity against human HEK293 cells assessed as decrease in cell viability a...	21227702
HEK293	EC50	=	83176.38	nM	4.08	Cytotoxicity against human HEK293 cells over expressing human DAT assessed as ce...	20466553

PubMed	DOI	Target Context	# Activities
20466553	10.1016/j.bmc.2010.04.022	HEK293	4
21227702	10.1016/j.bmc.2010.11.054	Sodium-dependent serotonin transporter	3
20466553	10.1016/j.bmc.2010.04.022	PC-12	2
21227702	10.1016/j.bmc.2010.11.054	SH-SY5Y	2
21227702	10.1016/j.bmc.2010.11.054	HEK293	2
21227702	10.1016/j.bmc.2010.11.054	DG-75	2
20466553	10.1016/j.bmc.2010.04.022	SH-SY5Y	1
21227702	10.1016/j.bmc.2010.11.054	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine