Compound Detail

CHEMBL339863

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OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL339863
Phase	Preclinical
Structure Type	MOL
InChI Key	IYFITMLPVWGURC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

4.76

ALogP

HBA

HBD

23.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma 2 receptor CHEMBL613288	Ki	8.3	8.3	5.0	1
Vesicular acetylcholine transporter CHEMBL4767	Ki	7.99	7.99	10.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.51	7.51	30.9	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.63	6.63	234.0	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	6.51	6.51	306.0	1
Dopamine receptor D2 and D3 CHEMBL2111342	Ki	5.83	5.83	1490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma 2 receptor	Ki	=	4.95	nM	8.3	Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ...	9397171
Vesicular acetylcholine transporter	Ki	=	10.3	nM	7.99	Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles	9397171
Sigma non-opioid intracellular receptor 1	Ki	=	30.89	nM	7.51	Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s...	9397171
Sodium-dependent serotonin transporter	Ki	=	234.0	nM	6.63	Binding affinity for serotonin transporter was determined in rat cortical membra...	9397171
Sodium-dependent dopamine transporter	Ki	=	306.0	nM	6.51	Binding affinity for dopamine transporter was determined in rat striatal membran...	9397171
Dopamine receptor D2 and D3	Ki	=	1490.0	nM	5.83	In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [12...	9397171

PubMed	DOI	Target Context	# Activities
9397171	10.1021/jm970326r	Vesicular acetylcholine transporter	1
9397171	10.1021/jm970326r	Sigma non-opioid intracellular receptor 1	1
9397171	10.1021/jm970326r	Sigma 2 receptor	1
9397171	10.1021/jm970326r	Dopamine receptor D2 and D3	1
9397171	10.1021/jm970326r	Sodium-dependent dopamine transporter	1
9397171	10.1021/jm970326r	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine