Compound Detail

CHEMBL471555

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C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL471555
Phase	Preclinical
Structure Type	MOL
InChI Key	KTVGKRKFCUTGRP-HFRGRHLUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.6

MW (Da)

4.00

ALogP

HBA

HBD

32.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL4124	Ki	9.15	9.14	0.7	2
Histamine H3 receptor CHEMBL264	Ki	8.7	8.55	2.0	2

Parameter	Value	Units	Species
F	66.0	%	Rattus norvegicus
T1/2	2.5	hr	Rattus norvegicus
Tmax	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.7	nM	9.15	Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m...	18554904
Histamine H3 receptor	Ki	=	0.7413	nM	9.13	Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex m...	18554904
Histamine H3 receptor	Ki	=	2.0	nM	8.7	Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells by [...	18554904
Histamine H3 receptor	Ki	=	4.0	nM	8.4	Inverse agonist activity at human H3 receptor expressed in CHOK1 cells by GTPgam...	18554904

PubMed	DOI	Target Context	# Activities
18554904	10.1016/j.bmcl.2008.05.086	Histamine H3 receptor	4
18554904	10.1016/j.bmcl.2008.05.086	Rattus norvegicus	4
18554904	10.1016/j.bmcl.2008.05.086	Unchecked	3

Data from ChEMBL 36 via Core Engine