Compound Detail

CHEMBL82946

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CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL82946
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAQLTGAFVMGUMB-YKNYVSNTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.3

MW (Da)

3.81

ALogP

HBA

HBD

29.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.37

Ki 1 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	9.37	9.37	0.4	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	8.4	8.4	4.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.51	6.51	310.0	1
Norepinephrine transporter CHEMBL304	IC50	6.06	6.06	864.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	0.43	nM	9.37	Inhibition of [3H]WIN-35428l binding to Dopamine transporter	1619622
Sodium-dependent dopamine transporter	Ki	=	3.981	nM	8.4	Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig...	11063611
Sodium-dependent serotonin transporter	IC50	=	310.0	nM	6.51	Inhibition of [3H]paroxetine binding to Serotonin transporter	1619622
Norepinephrine transporter	IC50	=	864.0	nM	6.06	Inhibition of [3H]mazindol binding to Norepinephrine transporter	1619622

PubMed	DOI	Target Context	# Activities
1619622	10.1021/jm00091a019	Norepinephrine transporter	2
1619622	10.1021/jm00091a019	Sodium-dependent serotonin transporter	2
1619622	10.1021/jm00091a019	Sodium-dependent dopamine transporter	1
11063611	10.1021/jm990472s	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine