Compound Detail

CHEMBL4581913

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CC(=O)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4581913
Phase	Preclinical
Structure Type	MOL
InChI Key	BBSOLGOZJIEOQG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

2.88

ALogP

HBA

HBD

45.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.57

Ki 2 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L5178Y CHEMBL614720	IC50	7.57	7.4533	27.1	3
Histamine H3 receptor CHEMBL264	Ki	6.5	6.5	315.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L5178Y	IC50	=	27.12	nM	7.57	Antiproliferative activity against mouse L5178Y cells by MTT assay	32871268
L5178Y	IC50	=	32.75	nM	7.49	Antiproliferative activity against multidrug resistance mouse L5178Y cells expre...	32871268
L5178Y	IC50	=	49.7	nM	7.3	Cytotoxicity against multidrug resistance mouse L5178Y cells expressing human MD...	32871268
Histamine H3 receptor	Ki	=	315.0	nM	6.5	Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H...	30448256
Histamine H3 receptor	Ki	=	315.0	nM	6.5	Binding affinity to at human H3 receptor	32871268

PubMed	DOI	Target Context	# Activities
32871268	10.1016/j.bmcl.2020.127522	L5178Y	3
32871268	10.1016/j.bmcl.2020.127522	ATP-dependent translocase ABCB1	2
30448256	10.1016/j.bmc.2018.11.010	Histamine H3 receptor	1
32871268	10.1016/j.bmcl.2020.127522	Histamine H3 receptor	1

Data from ChEMBL 36 via Core Engine