Compound Detail

CHEMBL88464

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CN1CCN(C2=Cc3cc(Cl)ccc3Oc3ccccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88464
Phase	Preclinical
Structure Type	MOL
InChI Key	QXTCIQSORSSPSR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.8

MW (Da)

4.19

ALogP

HBA

HBD

15.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.05

IC50 3 meas. best 8.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(4) dopamine receptor CHEMBL219	Ki	9.05	9.05	0.9	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.52	8.52	3.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	8.22	8.22	6.0	1
D(2) dopamine receptor CHEMBL217	Ki	8.06	8.06	8.7	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.03	8.03	9.4	1
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	7.24	7.24	57.0	1
Dopamine receptor CHEMBL2093868	IC50	6.45	6.45	357.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	5.71	5.71	1970.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(4) dopamine receptor	Ki	=	0.9	nM	9.05	Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran...	8064797
5-hydroxytryptamine receptor 2A	Ki	=	3.0	nM	8.52	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
D(2) dopamine receptor	Ki	=	8.7	nM	8.06	Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans...	8064797
NON-PROTEIN TARGET	IC50	=	9.4	nM	8.03	Tested in vitro for its ability to displace 3[H] clozapine from non-muscarinic r...	7108902
Serotonin 3 (5-HT3) receptor	Ki	=	57.0	nM	7.24	Affinity was evaluated by inhibition of [3H]GR-65630 binding to NG108-15 cell tr...	8064797
Dopamine receptor	IC50	=	357.0	nM	6.45	Displacement of 3[H]spiroperidol from Dopamine receptor in rat brain	7108902
Muscarinic acetylcholine receptor	IC50	=	1970.0	nM	5.71	Tested in vitro for its ability to displace 3[H] clozapine from Muscarinic acety...	7108902

PubMed	DOI	Target Context	# Activities
8064797	10.1021/jm00043a008	Unchecked	2
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

Data from ChEMBL 36 via Core Engine