Compound Detail

CHEMBL197664

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CN(C)CCc1cn(C)c2cccc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL197664
Phase	Preclinical
Structure Type	MOL
InChI Key	MZZRFEIDRWKTKJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

218.3

MW (Da)

1.99

ALogP

HBA

HBD

28.4

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H18N2O
MW	218.30
Aromatic Rings	2
Heavy Atoms	16
NP-Likeness	-0.09

Activity Summary

Ki 6 meas. best 8.15

IC50 3 meas. best 8.02

EC50 2 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	8.15	7.815	7.0	2
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	8.02	8.02	9.5	1
5-hydroxytryptamine receptor 2C CHEMBL225	EC50	7.92	7.92	12.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	IC50	7.5	7.5	31.7	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.42	7.42	38.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	7.32	7.32	48.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	7.06	7.06	86.3	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.23	6.23	590.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	EC50	6.2	6.2	633.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.05	6.05	900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	7.0	nM	8.15	Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms]...	16061378
5-hydroxytryptamine receptor 2C	IC50	=	9.51	nM	8.02	Modulation of human 5HT2C expressed in HEK293T cells co-transfected with Galphaq...	34917242
5-hydroxytryptamine receptor 2C	EC50	=	12.0	nM	7.92	Effective concentration required for accumulation of [3H]inositol phosphate in c...	16061378
5-hydroxytryptamine receptor 2B	IC50	=	31.7	nM	7.5	Modulation of human 5HT2B expressed in HEK293T cells co-transfected with Galphaq...	34917242
5-hydroxytryptamine receptor 2C	Ki	=	33.0	nM	7.48	Inhibition constant against human 5-hydroxytryptamine 2C receptor [VGI isoforms]...	16061378
5-hydroxytryptamine receptor 2B	Ki	=	38.0	nM	7.42	Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD ...	16061378
5-hydroxytryptamine receptor 2C	Ki	=	48.0	nM	7.32	Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesule...	16061378
5-hydroxytryptamine receptor 2A	IC50	=	86.3	nM	7.06	Modulation of human 5HT2A expressed in HEK293T cells co-transfected with Galphaq...	34917242
5-hydroxytryptamine receptor 2A	Ki	=	590.0	nM	6.23	Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketans...	16061378
5-hydroxytryptamine receptor 2A	EC50	=	633.0	nM	6.2	Effective concentration required for accumulation of [3H]inositol phosphate in c...	16061378
5-hydroxytryptamine receptor 2A	Ki	=	900.0	nM	6.05	Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]keta...	16061378

Literature References

PubMed	DOI	Target Context	# Activities
16061378	10.1016/j.bmcl.2005.06.104	5-hydroxytryptamine receptor 2C	4
16061378	10.1016/j.bmcl.2005.06.104	5-hydroxytryptamine receptor 2A	3
16061378	10.1016/j.bmcl.2005.06.104	5-hydroxytryptamine receptor 2B	2
34917242	10.1021/acsmedchemlett.1c00578	5-hydroxytryptamine receptor 2A	2
34917242	10.1021/acsmedchemlett.1c00578	5-hydroxytryptamine receptor 2B	2
34917242	10.1021/acsmedchemlett.1c00578	5-hydroxytryptamine receptor 2C	2

Data from ChEMBL 36 via Core Engine