Compound Detail

CHEMBL164792

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COc1ccccc1N1CCN(CC[C@H]2CC[C@H](Nc3ncccn3)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL164792
Phase	Preclinical
Structure Type	MOL
InChI Key	HWSOAPGUROKPOX-MXVIHJGJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.6

MW (Da)

3.67

ALogP

HBA

HBD

53.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.3

IC50 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.3	9.3	0.5	1
D(2) dopamine receptor CHEMBL217	Ki	8.52	8.52	3.0	1
D(2) dopamine receptor CHEMBL217	IC50	8.0	8.0	9.9	1
D(3) dopamine receptor CHEMBL234	Ki	7.96	7.96	11.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.5	nM	9.3	The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radiolig...	9513604
D(2) dopamine receptor	Ki	=	3.0	nM	8.52	Binding affinity determined by measuring its ability to displace [3H]N-0437 radi...	9513604
D(2) dopamine receptor	IC50	=	9.9	nM	8.0	The in vitro intrinsic activity was measured at DA D2 receptor by measuring its ...	9513604
D(3) dopamine receptor	Ki	=	11.0	nM	7.96	Binding affinity determined by measuring displacement of [3H]spiperone from clon...	9513604

PubMed	DOI	Target Context	# Activities
9513604	10.1021/jm9707378	D(2) dopamine receptor	3
9513604	10.1021/jm9707378	5-hydroxytryptamine receptor 1A	2
9513604	10.1021/jm9707378	D(3) dopamine receptor	1
9513604	10.1021/jm9707378	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine