Compound Detail

CHEMBL4779459

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COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc(Cl)cc3F)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4779459
Phase	Preclinical
Structure Type	MOL
InChI Key	XWNGRCOGHSNGID-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.0

MW (Da)

6.14

ALogP

HBA

HBD

24.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.33	7.33	47.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.01	6.01	967.0	1

Parameter	Value	Units	Species
CL	11.0	mL.min-1.g-1	Rattus norvegicus
T1/2	1.05	hr	Rattus norvegicus
t1/2	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	47.3	nM	7.33	Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells asse...	32442850
5-hydroxytryptamine receptor 1A	Ki	=	967.0	nM	6.01	Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells...	32442850

PubMed	DOI	Target Context	# Activities
32442850	10.1016/j.ejmech.2020.112395	ADMET	4
32442850	10.1016/j.ejmech.2020.112395	5-hydroxytryptamine receptor 7	1
32442850	10.1016/j.ejmech.2020.112395	5-hydroxytryptamine receptor 1A	1
32442850	10.1016/j.ejmech.2020.112395	Albumin	1
32442850	10.1016/j.ejmech.2020.112395	Unchecked	1

Data from ChEMBL 36 via Core Engine