Compound Detail

CHEMBL89970

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CN1CCN(C2=Cc3ccccc3Oc3ccccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL89970
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCCUIFWJESTQQQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

292.4

MW (Da)

3.54

ALogP

HBA

HBD

15.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20N2O
MW	292.38
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-0.11

Activity Summary

Ki 9 meas. best 8.7

IC50 3 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(4) dopamine receptor CHEMBL219	Ki	8.7	8.7	2.0	2
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.4	8.4	4.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.4	8.4	4.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	8.22	8.22	6.0	2
D(2) dopamine receptor CHEMBL217	Ki	7.68	7.68	21.0	2
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	7.39	7.39	41.0	1
Dopamine receptor CHEMBL2093868	IC50	5.82	5.82	1500.0	1
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	5.64	5.64	2290.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(4) dopamine receptor	Ki	=	2.0	nM	8.7	Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran...	8064797
D(4) dopamine receptor	Ki	=	2.0	nM	8.7	Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in C...	7861418
NON-PROTEIN TARGET	IC50	=	4.0	nM	8.4	Tested in vitro for its ability to displace 3[H] clozapine from non-muscarinic r...	7108902
5-hydroxytryptamine receptor 2A	Ki	=	4.0	nM	8.4	Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans...	8064797
5-hydroxytryptamine receptor 2A	Ki	=	4.0	nM	8.4	Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide...	7861418
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
5-hydroxytryptamine receptor 2C	Ki	=	6.0	nM	8.22	Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide...	7861418
D(2) dopamine receptor	Ki	=	21.0	nM	7.68	Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans...	8064797
D(2) dopamine receptor	Ki	=	21.0	nM	7.68	Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in ...	7861418
Serotonin 3 (5-HT3) receptor	Ki	=	41.0	nM	7.39	Affinity was evaluated by inhibition of [3H]GR-65630 binding to NG108-15 cell tr...	8064797
Dopamine receptor	IC50	=	1500.0	nM	5.82	Displacement of 3[H]spiroperidol from Dopamine receptor in rat brain	7108902
Muscarinic acetylcholine receptor	IC50	=	2290.0	nM	5.64	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
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
7861418	10.1021/jm00004a016	D(2) dopamine receptor	1
7861418	10.1021/jm00004a016	D(4) dopamine receptor	1
7861418	10.1021/jm00004a016	5-hydroxytryptamine receptor 2A	1
7861418	10.1021/jm00004a016	5-hydroxytryptamine receptor 2C	1
7861418	10.1021/jm00004a016	Dopamine receptors; D2 & D4	1
7861418	10.1021/jm00004a016	Unchecked	1

Data from ChEMBL 36 via Core Engine