Compound Detail

CHEMBL57283

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C[N+](C)(C)c1cccc(O)c1O.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL57283
Phase	Preclinical
Structure Type	MOL
InChI Key	VBNGZCSBLWNUBP-UHFFFAOYSA-N
Parent Compound	CHEMBL1179056
Active Moiety	CHEMBL1179056

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

168.2

MW (Da)

1.29

ALogP

HBA

HBD

40.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 4.22

IC50 3 meas. best 4.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium- and chloride-dependent creatine transporter 1 CHEMBL3814	Ki	4.22	4.22	60000.0	1
Sodium- and chloride-dependent creatine transporter 1 CHEMBL3814	IC50	4.08	4.08	83000.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	4.05	4.05	90000.0	1
Rattus norvegicus CHEMBL376	Ki	4.05	4.05	90000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium- and chloride-dependent creatine transporter 1	Ki	=	60000.0	nM	4.22	Inhibition constant of high-affinity choline uptake	8515426
Sodium- and chloride-dependent creatine transporter 1	IC50	=	83000.0	nM	4.08	Inhibition of high affinity choline uptake at concentration of 1 uM	8515426
Rattus norvegicus	Ki	=	90000.0	nM	4.05	Inhibition constant of high-affinity dopamine uptake	8515426
Sodium-dependent serotonin transporter	Ki	=	90000.0	nM	4.05	Inhibition constant of high-affinity 5-HT uptake	8515426

PubMed	DOI	Target Context	# Activities
8515426	10.1021/jm00065a012	Rattus norvegicus	3
8515426	10.1021/jm00065a012	Sodium- and chloride-dependent creatine transporter 1	2
8515426	10.1021/jm00065a012	Sodium-dependent serotonin transporter	2
8515426	10.1021/jm00065a012	Choline O-acetyltransferase	1

Data from ChEMBL 36 via Core Engine