Compound Detail

CHEMBL266723

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CN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3ccccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL266723
Phase	Preclinical
Structure Type	MOL
InChI Key	XQIPQCHREHNRDI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.9

MW (Da)

3.75

ALogP

HBA

HBD

22.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.4

IC50 3 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	7.92	7.92	12.0	1
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	7.4	7.4	40.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	7.13	7.13	74.0	1
Unchecked CHEMBL612545	IC50	7.06	7.06	88.0	1
D(4) dopamine receptor CHEMBL219	Ki	6.92	6.92	120.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.85	6.85	140.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.96	5.96	1100.0	1
Histamine H4 receptor CHEMBL3759	Ki	5.85	5.85	1412.5	1
Dopamine receptor CHEMBL2093868	IC50	4.49	4.49	32400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor	IC50	=	12.0	nM	7.92	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
Serotonin 3 (5-HT3) receptor	Ki	=	40.0	nM	7.4	Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ...	8064797
5-hydroxytryptamine receptor 2C	Ki	=	74.0	nM	7.13	Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ...	8064797
Unchecked	IC50	=	88.0	nM	7.06	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
D(4) dopamine receptor	Ki	=	120.0	nM	6.92	Affinity was evaluated as inhibition constant for dopamine D-4 receptor	8064797
5-hydroxytryptamine receptor 2A	Ki	=	140.0	nM	6.85	Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ...	8064797
D(2) dopamine receptor	Ki	=	1100.0	nM	5.96	Affinity was evaluated as inhibition constant for dopamine D-2 receptor	8064797
Histamine H4 receptor	Ki	=	1412.54	nM	5.85	Displacement of [3H]histamine from human histamine H4 receptor transfected in SK...	16854056
Dopamine receptor	IC50	=	32400.0	nM	4.49	Relative affinity for dopamine receptor by displacement of [3H]spiroperidol (2.2...	7288815

PubMed	DOI	Target Context	# Activities
8064797	10.1021/jm00043a008	Unchecked	2
7288815	10.1021/jm00141a001	Muscarinic acetylcholine receptor	1
7288815	10.1021/jm00141a001	Unchecked	1
7288815	10.1021/jm00141a001	Dopamine receptor	1
8064797	10.1021/jm00043a008	D(2) dopamine receptor	1
8064797	10.1021/jm00043a008	D(4) dopamine receptor	1
8064797	10.1021/jm00043a008	5-hydroxytryptamine receptor 2A	1
8064797	10.1021/jm00043a008	5-hydroxytryptamine receptor 2C	1
8064797	10.1021/jm00043a008	Serotonin 3 (5-HT3) receptor	1
8064797	10.1021/jm00043a008	Dopamine receptors; D2 & D4	1
16854056	10.1021/jm051008s	Histamine H4 receptor	1

Data from ChEMBL 36 via Core Engine