Compound Detail

CHEMBL180632

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CN1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180632
Phase	Preclinical
Structure Type	MOL
InChI Key	AUXZCLHKLUWDDZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.6

MW (Da)

0.87

ALogP

HBA

HBD

91.4

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 7.0

Ki 1 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 4 CHEMBL1875	Ki	9.6	9.6	0.3	1
Histamine H1 receptor CHEMBL4701	IC50	7.0	7.0	100.0	1

Parameter	Value	Units	Species
CL	4.0	mL.min-1.kg-1	Canis lupus familiaris
F	75.0	%	Canis lupus familiaris
F	46.0	%	Canis lupus familiaris
T1/2	7.0	hr	Mus musculus
T1/2	12.0	hr	Rattus norvegicus
T1/2	21.0	hr	Sus scrofa
T1/2	100.0	hr	Homo sapiens
T1/2	6.6	hr	Canis lupus familiaris
Vd	2.2	L.kg-1	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 4	Ki	=	0.2512	nM	9.6	Inhibitory constant for human cloned 5-HT4 receptor	15745824
Histamine H1 receptor	IC50	=	100.0	nM	7.0	Concentration for 50% inhibition towards central histamine H1 receptor	15745824

PubMed	DOI	Target Context	# Activities
15745824	10.1016/j.bmcl.2005.01.039	ADMET	14
15745824	10.1016/j.bmcl.2005.01.039	5-hydroxytryptamine receptor 4	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
15745824	10.1016/j.bmcl.2005.01.039	Histamine H1 receptor	1

Data from ChEMBL 36 via Core Engine