Compound Detail

CHEMBL72794

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COc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72794
Phase	Preclinical
Structure Type	MOL
InChI Key	NXWRIBLQJIVCRL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

322.4

MW (Da)

3.08

ALogP

HBA

HBD

40.1

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H22N4O
MW	322.41
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-0.55

Activity Summary

IC50 12 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	IC50	7.92	7.92	12.0	2
5-hydroxytryptamine receptor 2C CHEMBL324	IC50	7.68	7.68	21.0	2
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	7.41	7.41	39.0	2
D(2) dopamine receptor CHEMBL339	IC50	7.17	7.17	68.0	2
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	6.92	6.92	120.0	2
D(1A) dopamine receptor CHEMBL265	IC50	6.26	6.26	550.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	IC50	=	12.0	nM	7.92	Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex...	10377229
5-hydroxytryptamine receptor 2A	IC50	=	12.0	nM	7.92	Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat...	9406603
5-hydroxytryptamine receptor 2C	IC50	=	21.0	nM	7.68	Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radio...	10377229
5-hydroxytryptamine receptor 2C	IC50	=	21.0	nM	7.68	Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 2C receptor in rat ...	9406603
Muscarinic acetylcholine receptor M1	IC50	=	39.0	nM	7.41	Inhibition of binding of 1.0 nM [3H]pirenzepine to cloned human Muscarinic acety...	10377229
Muscarinic acetylcholine receptor M1	IC50	=	39.0	nM	7.41	Inhibitory binding of [3H]pirenzepine to human Muscarinic acetylcholine receptor...	9406603
D(2) dopamine receptor	IC50	=	68.0	nM	7.17	Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]s...	10377229
D(2) dopamine receptor	IC50	=	68.0	nM	7.17	Inhibitory binding of [3H]spiperone to Dopamine receptor D2 in membranes from ra...	9406603
Adrenergic receptor alpha-1	IC50	=	120.0	nM	6.92	Binding affinity towards alpha-1 adrenergic receptor from rat brain membranes us...	10377229
Adrenergic receptor alpha-1	IC50	=	120.0	nM	6.92	Inhibition of [3H]prazosin binding to Alpha-1 adrenergic receptor in rat brain m...	9406603
D(1A) dopamine receptor	IC50	=	550.0	nM	6.26	Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23...	10377229
D(1A) dopamine receptor	IC50	=	550.0	nM	6.26	Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from ra...	9406603

Literature References

PubMed	DOI	Target Context	# Activities
10377229	10.1021/jm991005d	D(2) dopamine receptor	2
10377229	10.1021/jm991005d	No relevant target	1
10377229	10.1021/jm991005d	D(1A) dopamine receptor	1
10377229	10.1021/jm991005d	D(3) dopamine receptor	1
10377229	10.1021/jm991005d	D(4) dopamine receptor	1
10377229	10.1021/jm991005d	5-hydroxytryptamine receptor 2A	1
10377229	10.1021/jm991005d	5-hydroxytryptamine receptor 2C	1
10377229	10.1021/jm991005d	Histamine H1 receptor	1
10377229	10.1021/jm991005d	Adrenergic receptor alpha-1	1
10377229	10.1021/jm991005d	Muscarinic acetylcholine receptor M1	1
9406603	10.1021/jm9704457	D(1A) dopamine receptor	1
9406603	10.1021/jm9704457	D(2) dopamine receptor	1
9406603	10.1021/jm9704457	5-hydroxytryptamine receptor 2A	1
9406603	10.1021/jm9704457	5-hydroxytryptamine receptor 2C	1
9406603	10.1021/jm9704457	Adrenergic receptor alpha-1	1
9406603	10.1021/jm9704457	Muscarinic acetylcholine receptor M1	1

Data from ChEMBL 36 via Core Engine