Compound Detail

CHEMBL1078948

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CC(N)Cc1ccc(SC(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1078948
Phase	Preclinical
Structure Type	MOL
InChI Key	CTBHJRJNGBRBTD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

223.4

MW (Da)

3.47

ALogP

HBA

HBD

26.0

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SH-SY5Y CHEMBL614910	EC50	6.0	5.345	1000.0	2
Sodium-dependent serotonin transporter CHEMBL228	EC50	5.4	5.255	3981.1	2
HEK293 CHEMBL614818	EC50	5.14	5.14	7244.4	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	=	3981.07	nM	5.4	Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a...	19717215
HEK293	EC50	=	7244.36	nM	5.14	Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay	19717215
Sodium-dependent serotonin transporter	EC50	=	7762.47	nM	5.11	Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cel...	19717215
SH-SY5Y	EC50	=	20417.38	nM	4.69	Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay	19717215

PubMed	DOI	Target Context	# Activities
19717215	10.1016/j.ejmech.2009.07.027	Sodium-dependent serotonin transporter	3
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