Compound Detail

CHEMBL461444

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CNCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL461444
Phase	Preclinical
Structure Type	MOL
InChI Key	FTYURXOVOPEKDO-UQKRIMTDSA-N
Parent Compound	CHEMBL1186403
Active Moiety	CHEMBL1186403

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.3

MW (Da)

5.61

ALogP

HBA

HBD

27.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.56

IC50 1 meas. best 7.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.56	8.56	2.7	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.84	7.84	14.3	1
Transporter CHEMBL6184	Ki	6.44	6.44	360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	2.72	nM	8.56	Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by...	19038547
Sodium-dependent dopamine transporter	IC50	=	14.3	nM	7.84	Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid sc...	19038547
Transporter	Ki	=	360.0	nM	6.44	Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillati...	19038547

PubMed	DOI	Target Context	# Activities
19038547	10.1016/j.bmcl.2008.11.022	Sodium-dependent serotonin transporter	1
19038547	10.1016/j.bmcl.2008.11.022	Transporter	1
19038547	10.1016/j.bmcl.2008.11.022	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine