Compound Detail

CHEMBL1078183

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CCC(Cc1ccc(SC)cc1)N(C)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1078183
Phase	Preclinical
Structure Type	MOL
InChI Key	LATQSQSLSPUYSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

239.4

MW (Da)

3.22

ALogP

HBA

HBD

12.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 4.92

IC50 1 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.16	6.16	695.0	1
HEK293 CHEMBL614818	EC50	4.92	4.92	12022.6	1
Sodium-dependent serotonin transporter CHEMBL228	EC50	4.84	4.84	14454.4	1
SH-SY5Y CHEMBL614910	EC50	4.02	4.02	95499.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	695.0	nM	6.16	Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi...	19717215
HEK293	EC50	=	12022.64	nM	4.92	Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay	19717215
Sodium-dependent serotonin transporter	EC50	=	14454.4	nM	4.84	Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a...	19717215
SH-SY5Y	EC50	=	95499.26	nM	4.02	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	HEK293	1
19717215	10.1016/j.ejmech.2009.07.027	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine