Compound Detail

CHEMBL317909

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Cc1ccc(C2CC3CCC(C2c2cc(C(C)(C)C)no2)N3C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL317909
Phase	Preclinical
Structure Type	MOL
InChI Key	OEUNHOYSAHYKJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.5

MW (Da)

5.01

ALogP

HBA

HBD

29.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.58

Ki 2 meas. best 5.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.58	7.58	26.0	1
Norepinephrine transporter CHEMBL304	Ki	5.74	5.74	1825.0	1
Norepinephrine transporter CHEMBL304	IC50	5.48	5.48	3330.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	26.0	nM	7.58	Inhibitory concentration required to inhibit dopamine transporter DAT was determ...	14711303
Norepinephrine transporter	Ki	=	1825.0	nM	5.74	Binding affinity towards norepinephrine transporter was determined using [3H]nis...	14711303
Norepinephrine transporter	IC50	=	3330.0	nM	5.48	Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine r...	14711303
Sodium-dependent serotonin transporter	Ki	=	26000.0	nM	4.58	Binding affinity towards serotonin transporter 5-HTT was determined using [3H]pa...	14711303

PubMed	DOI	Target Context	# Activities
14711303	10.1021/jm030453p	Norepinephrine transporter	2
14711303	10.1021/jm030453p	Sodium-dependent serotonin transporter	2
14711303	10.1021/jm030453p	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine