Compound Detail

CHEMBL7430

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL7430
Phase	Preclinical
Structure Type	MOL
InChI Key	ZABVPBHKTKEJLW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.9

MW (Da)

5.13

ALogP

HBA

HBD

3.2

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.52

IC50 3 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.52	8.52	3.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	8.52	8.52	3.0	1
Unchecked CHEMBL612545	IC50	8.15	8.15	7.0	1
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	7.39	7.39	41.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.25	6.25	560.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	6.21	6.21	622.0	1
Dopamine receptor CHEMBL2093868	IC50	6.17	6.17	678.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.57	5.57	2700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	3.0	nM	8.52	Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ...	8064797
5-hydroxytryptamine receptor 2C	Ki	=	3.0	nM	8.52	Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ...	8064797
Unchecked	IC50	=	7.0	nM	8.15	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
Serotonin 3 (5-HT3) receptor	Ki	=	41.0	nM	7.39	Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ...	8064797
D(2) dopamine receptor	Ki	=	560.0	nM	6.25	Affinity was evaluated as inhibition constant for dopamine D-2 receptor	8064797
Muscarinic acetylcholine receptor	IC50	=	622.0	nM	6.21	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
Dopamine receptor	IC50	=	678.0	nM	6.17	Relative affinity for dopamine receptor by displacement of [3H]spiroperidol (2.2...	7288815
D(4) dopamine receptor	Ki	=	2700.0	nM	5.57	Affinity was evaluated as inhibition constant for dopamine D-4 receptor	8064797

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

Data from ChEMBL 36 via Core Engine