Compound Detail

CHEMBL4547780

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CC(=O)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4547780
Phase	Preclinical
Structure Type	MOL
InChI Key	PXQFGNWRSUWJLV-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 2 meas. best 7.37

Ki 2 meas. best 7.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	7.99	7.99	10.2	2
L5178Y CHEMBL614720	IC50	7.37	7.365	42.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	10.2	nM	7.99	Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H...	30448256
Histamine H3 receptor	Ki	=	10.2	nM	7.99	Binding affinity to at human H3 receptor	32871268
L5178Y	IC50	=	42.27	nM	7.37	Antiproliferative activity against mouse L5178Y cells by MTT assay	32871268
L5178Y	IC50	=	43.8	nM	7.36	Antiproliferative activity against multidrug resistance mouse L5178Y cells expre...	32871268

PubMed	DOI	Target Context	# Activities
30448256	10.1016/j.bmc.2018.11.010	ADMET	7
30448256	10.1016/j.bmc.2018.11.010	Rattus norvegicus	7
32871268	10.1016/j.bmcl.2020.127522	L5178Y	3
30448256	10.1016/j.bmc.2018.11.010	HepG2	2
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