Compound Detail

CHEMBL7617

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CN1CCN(C2=Cc3ccccc3Cc3ccc(Cl)cc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL7617
Phase	Preclinical
Structure Type	MOL
InChI Key	SFRWZRKAHVGRFO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

324.9

MW (Da)

3.99

ALogP

HBA

HBD

6.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H21ClN2
MW	324.86
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.34

Activity Summary

IC50 6 meas. best 8.0

Ki 6 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	9.0	9.0	1.0	1
D(4) dopamine receptor CHEMBL219	Ki	9.0	9.0	1.0	1
D(2) dopamine receptor CHEMBL339	Ki	9.0	9.0	1.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.7	8.7	2.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	8.22	8.22	6.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.0	8.0	10.0	1
Unchecked CHEMBL612545	IC50	8.0	8.0	10.0	1
Dopamine receptor CHEMBL2093868	IC50	7.41	7.41	39.0	2
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	7.31	7.31	49.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	6.54	6.54	290.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	1.0	nM	9.0	Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans...	8064797
D(4) dopamine receptor	Ki	=	1.0	nM	9.0	Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran...	8064797
D(2) dopamine receptor	Ki	=	1.0	nM	9.0	In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate ...	14695828
5-hydroxytryptamine receptor 2A	Ki	=	2.0	nM	8.7	Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans...	8064797
5-hydroxytryptamine receptor 2C	Ki	=	6.0	nM	8.22	Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans...	8064797
Unchecked	IC50	=	10.0	nM	8.0	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
NON-PROTEIN TARGET	IC50	=	10.0	nM	8.0	Tested in vitro for its ability to displace 3[H] clozapine from non-muscarinic r...	7108902
Dopamine receptor	IC50	=	39.0	nM	7.41	Relative affinity for dopamine receptor by displacement of [3H]spiroperidol (2.2...	7288815
Dopamine receptor	IC50	=	39.0	nM	7.41	Displacement of 3[H]spiroperidol from Dopamine receptor in rat brain	7108902
Serotonin 3 (5-HT3) receptor	Ki	=	49.0	nM	7.31	Affinity was evaluated by inhibition of [3H]GR-65630 binding to NG108-15 cell tr...	8064797
Muscarinic acetylcholine receptor	IC50	=	290.0	nM	6.54	Concentration required (in vitro) to displace 50% specific binding of [3H]clozap...	7288815
Muscarinic acetylcholine receptor	IC50	=	290.0	nM	6.54	Tested in vitro for its ability to displace 3[H] clozapine from Muscarinic acety...	7108902

Literature References

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
7108902	10.1021/jm00349a018	Muscarinic acetylcholine receptor	1
7108902	10.1021/jm00349a018	NON-PROTEIN TARGET	1
7108902	10.1021/jm00349a018	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
14695828	10.1021/jm0309811	D(2) dopamine receptor	1

Data from ChEMBL 36 via Core Engine