Compound Detail

CHEMBL1077875

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CCSc1ccc(CC(C)N(C)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1077875
Phase	Preclinical
Structure Type	MOL
InChI Key	RMYDTRNCYJXIEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

225.4

MW (Da)

3.05

ALogP

HBA

HBD

23.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 4.91

IC50 1 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	IC50	5.8	5.8	1575.0	1
HEK293 CHEMBL614818	EC50	4.91	4.91	12302.7	1
Sodium-dependent serotonin transporter CHEMBL228	EC50	4.73	4.675	18620.9	2
SH-SY5Y CHEMBL614910	EC50	4.36	4.36	43651.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	1575.0	nM	5.8	Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi...	19717215
HEK293	EC50	=	12302.69	nM	4.91	Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay	19717215
Sodium-dependent serotonin transporter	EC50	=	18620.87	nM	4.73	Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cel...	19717215
Sodium-dependent serotonin transporter	EC50	=	23988.33	nM	4.62	Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a...	19717215
SH-SY5Y	EC50	=	43651.58	nM	4.36	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