Compound Detail

CHEMBL4638006

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COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4638006
Phase	Preclinical
Structure Type	MOL
InChI Key	ALTAMTJSSZBUFX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

371.4

MW (Da)

3.98

ALogP

HBA

HBD

38.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H26FNO3
MW	371.45
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-0.92

Activity Summary

IC50 8 meas. best 9.09

Ki 6 meas. best 9.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	9.28	9.28	0.5	2
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	9.09	9.09	0.8	2
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 CHEMBL4630758	Ki	8.52	8.29	3.0	4
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 CHEMBL4630758	IC50	8.27	8.0317	5.4	6

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	0.52	nM	9.28	Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cel...	32815361
5-hydroxytryptamine receptor 2A	Ki	=	0.5248	nM	9.28	Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cel...	32815361
5-hydroxytryptamine receptor 2A	IC50	=	0.81	nM	9.09	Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a...	32815361
5-hydroxytryptamine receptor 2A	IC50	=	0.8128	nM	9.09	Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	Ki	=	3.0	nM	8.52	Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	Ki	=	3.02	nM	8.52	Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	IC50	=	5.4	nM	8.27	Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-e...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	IC50	=	5.495	nM	8.26	Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-e...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	IC50	=	6.2	nM	8.21	Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells asse...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	IC50	=	6.166	nM	8.21	Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells asse...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	Ki	=	8.7	nM	8.06	Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	Ki	=	8.71	nM	8.06	Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	IC50	=	24.0	nM	7.62	Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-e...	32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	IC50	=	23.99	nM	7.62	Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-e...	32815361

Literature References

PubMed	DOI	Target Context	# Activities
32815361	10.1021/acs.jmedchem.0c01058	5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2	13
32815361	10.1021/acs.jmedchem.0c01058	Metabotropic glutamate receptor 2	4
32815361	10.1021/acs.jmedchem.0c01058	5-hydroxytryptamine receptor 2A	4

Data from ChEMBL 36 via Core Engine