Compound Detail

CHEMBL4166945

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CC(C)(C)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4166945
Phase	Preclinical
Structure Type	MOL
InChI Key	KLBMDHFEVYNFQB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.5

MW (Da)

3.76

ALogP

HBA

HBD

41.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.01

Ki 2 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L5178Y CHEMBL614720	IC50	8.01	7.8475	9.9	4
Histamine H3 receptor CHEMBL264	Ki	6.05	6.05	883.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L5178Y	IC50	=	9.88	nM	8.01	Antiproliferative activity against multidrug resistance mouse L5178Y cells expre...	32871268
L5178Y	IC50	=	11.32	nM	7.95	Antiproliferative activity against mouse L5178Y cells by MTT assay	32871268
L5178Y	IC50	=	17.6	nM	7.75	Cytotoxicity against multidrug resistance mouse L5178Y cells expressing human MD...	32871268
L5178Y	IC50	=	20.8	nM	7.68	Cytotoxicity against mouse L5178Y cells assessed as reduction in cell viability ...	32871268
Histamine H3 receptor	Ki	=	883.0	nM	6.05	Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor ex...	29723785
Histamine H3 receptor	Ki	=	883.0	nM	6.05	Binding affinity to at human H3 receptor	32871268

PubMed	DOI	Target Context	# Activities
32871268	10.1016/j.bmcl.2020.127522	L5178Y	4
32871268	10.1016/j.bmcl.2020.127522	ATP-dependent translocase ABCB1	3
29723785	10.1016/j.ejmech.2018.04.043	Histamine H3 receptor	1
32871268	10.1016/j.bmcl.2020.127522	Histamine H3 receptor	1

Data from ChEMBL 36 via Core Engine