Compound Detail

CHEMBL345820

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COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL345820
Phase	Preclinical
Structure Type	MOL
InChI Key	JIFZJJHUCHFIGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

486.4

MW (Da)

5.49

ALogP

HBA

HBD

44.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H29Cl2N3O2
MW	486.44
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.23

Activity Summary

Ki 13 meas. best 9.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	9.22	9.22	0.6	1
D(3) dopamine receptor CHEMBL3138	Ki	9.22	9.22	0.6	2
Sigma 2 receptor CHEMBL613288	Ki	6.79	6.79	164.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	6.47	6.47	342.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.24	6.24	575.0	2
D(4) dopamine receptor CHEMBL219	Ki	6.14	6.14	720.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.14	6.14	720.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.08	6.08	830.0	1
D(4) dopamine receptor CHEMBL3361	Ki	6.08	6.08	830.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	5.29	5.29	5100.0	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	5.29	5.29	5100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	0.6	nM	9.22	Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as r...	12477356
D(3) dopamine receptor	Ki	=	0.6	nM	9.22	Binding affinity for rat dopamine D3 receptor using [11C] radiotracer	16250661
D(3) dopamine receptor	Ki	=	0.6	nM	9.22	Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liqui...	19081257
Sigma 2 receptor	Ki	=	164.0	nM	6.79	Binding affinity for rat Opioid receptor sigma 2 using [11C] radiotracer	16250661
Sigma non-opioid intracellular receptor 1	Ki	=	342.0	nM	6.47	Binding affinity for rat Opioid receptor sigma 1 using [11C] radiotracer	16250661
5-hydroxytryptamine receptor 1A	Ki	=	575.0	nM	6.24	Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal me...	12477356
5-hydroxytryptamine receptor 1A	Ki	=	575.0	nM	6.24	Binding affinity for rat 5-Hydroxytryptamine receptor using [11C] radiotracer	16250661
D(4) dopamine receptor	Ki	=	720.0	nM	6.14	Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as ra...	12477356
D(2) dopamine receptor	Ki	=	720.0	nM	6.14	Binding affinity towards rat dopamine D2 receptor using [11C] radiotracer	16250661
D(2) dopamine receptor	Ki	=	830.0	nM	6.08	Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as ra...	12477356
D(4) dopamine receptor	Ki	=	830.0	nM	6.08	Binding affinity for rat dopamine D4 receptor using [11C] radiotracer	16250661
Adrenergic receptor alpha-1	Ki	=	5100.0	nM	5.29	Binding affinity towards Alpha-1 adrenergic receptor from rat cortical membranes	12477356
Alpha-1A adrenergic receptor	Ki	=	5100.0	nM	5.29	Binding affinity for rat Alpha-1A adrenergic receptor using [11C] radiotracer	16250661

Literature References

PubMed	DOI	Target Context	# Activities
12477356	10.1021/jm020952a	D(3) dopamine receptor	1
12477356	10.1021/jm020952a	D(4) dopamine receptor	1
12477356	10.1021/jm020952a	D(2) dopamine receptor	1
12477356	10.1021/jm020952a	5-hydroxytryptamine receptor 1A	1
12477356	10.1021/jm020952a	Adrenergic receptor alpha-1	1
12477356	10.1021/jm020952a	No relevant target	1
16250661	10.1021/jm050171k	D(3) dopamine receptor	1
16250661	10.1021/jm050171k	D(2) dopamine receptor	1
16250661	10.1021/jm050171k	D(4) dopamine receptor	1
16250661	10.1021/jm050171k	5-hydroxytryptamine receptor 1A	1
16250661	10.1021/jm050171k	Alpha-1A adrenergic receptor	1
16250661	10.1021/jm050171k	Sigma non-opioid intracellular receptor 1	1
16250661	10.1021/jm050171k	Sigma 2 receptor	1
16250661	10.1021/jm050171k	No relevant target	1
19081257	10.1016/j.bmc.2008.11.044	D(3) dopamine receptor	1

Data from ChEMBL 36 via Core Engine