Compound Detail

CHEMBL469068

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CC(C)(C)CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL469068
Phase	Preclinical
Structure Type	MOL
InChI Key	DINOQTNPFRDVRK-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.3

MW (Da)

4.12

ALogP

HBA

HBD

32.3

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.57	7.57	27.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.41	7.41	39.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	4.99	4.99	10200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	27.0	nM	7.57	Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29...	18625557
Sodium-dependent noradrenaline transporter	IC50	=	39.0	nM	7.41	Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE...	18625557
Sodium-dependent dopamine transporter	IC50	=	10200.0	nM	4.99	Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 ...	18625557

PubMed	DOI	Target Context	# Activities
18625557	10.1016/j.bmcl.2008.06.078	Sodium-dependent serotonin transporter	1
18625557	10.1016/j.bmcl.2008.06.078	Sodium-dependent noradrenaline transporter	1
18625557	10.1016/j.bmcl.2008.06.078	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine