Compound Detail

CHEMBL5571221

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COc1cc(SC(F)(F)F)c(OC)cc1CCNCC1CC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5571221
Phase	Preclinical
Structure Type	MOL
InChI Key	RYQKAPFUXJGJMG-UHFFFAOYSA-N
Parent Compound	CHEMBL6069962
Active Moiety	CHEMBL6069962

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

3.86

ALogP

HBA

HBD

30.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 7.32

Ki 2 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	8.05	8.05	8.9	2
5-hydroxytryptamine receptor 2A CHEMBL224	EC50	7.32	7.32	47.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	8.9	nM	8.05	Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb...	38593423
5-hydroxytryptamine receptor 2A	Ki	=	8.913	nM	8.05	Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell memb...	38593423
5-hydroxytryptamine receptor 2A	EC50	=	48.0	nM	7.32	Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as ...	38593423
5-hydroxytryptamine receptor 2A	EC50	=	47.86	nM	7.32	Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as ...	38593423

PubMed	DOI	Target Context	# Activities
38593423	10.1021/acs.jmedchem.3c01961	5-hydroxytryptamine receptor 2A	5
38593423	10.1021/acs.jmedchem.3c01961	Mus musculus	1

Data from ChEMBL 36 via Core Engine