Compound Detail

CHEMBL4446961

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COc1ccccc1OCC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4446961
Phase	Preclinical
Structure Type	MOL
InChI Key	CVJRDTQAGPSJHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.0

MW (Da)

5.18

ALogP

HBA

HBD

54.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 8.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL231	IC50	8.53	8.53	3.0	1

Parameter	Value	Units	Species
CL	945.0	mL.min-1.g-1	Mus musculus
CL	359.0	mL.min-1.g-1	Rattus norvegicus
CL	158.0	mL.min-1.g-1	Canis lupus familiaris
CL	844.0	mL.min-1.g-1	Macaca mulatta
CL	179.0	mL.min-1.g-1	Homo sapiens
CL	19.6	mL.min-1.kg-1	Rattus norvegicus
CL	99.5	mL.min-1.kg-1	Mus musculus
F	18.0	%	Rattus norvegicus
T1/2	0.0245	hr	Mus musculus
T1/2	0.0645	hr	Rattus norvegicus
T1/2	0.146	hr	Canis lupus familiaris
T1/2	0.0275	hr	Macaca mulatta
T1/2	0.129	hr	Homo sapiens
T1/2	1.4	hr	Rattus norvegicus
T1/2	0.9	hr	Rattus norvegicus
T1/2	0.47	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	IC50	=	2.95	nM	8.53	Antagonist activity at histamine H1 receptor (unknown origin)	31679973

PubMed	DOI	Target Context	# Activities
31679973	10.1016/j.bmcl.2019.126712	ADMET	25
31679973	10.1016/j.bmcl.2019.126712	Mus musculus	3
31679973	10.1016/j.bmcl.2019.126712	Histamine H1 receptor	1

Data from ChEMBL 36 via Core Engine