Compound Detail

CHEMBL453520

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL453520
Phase	Preclinical
Structure Type	MOL
InChI Key	XFBCITOTFIMYEP-BTQNPOSSSA-N
Parent Compound	CHEMBL1186197
Active Moiety	CHEMBL1186197

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.3

MW (Da)

5.22

ALogP

HBA

HBD

27.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.78

IC50 1 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.78	8.78	1.7	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	8.14	8.14	7.2	1
Transporter CHEMBL6184	Ki	7.02	7.02	95.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	1.68	nM	8.78	Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by...	19038547
Sodium-dependent dopamine transporter	IC50	=	7.21	nM	8.14	Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid sc...	19038547
Transporter	Ki	=	95.0	nM	7.02	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