Compound Detail

CHEMBL4597218

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CC(C)(C)CNc1nccc(N2CCc3nc[nH]c3C2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4597218
Phase	Preclinical
Structure Type	MOL
InChI Key	GYJOUMCDNZCUAE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.4

MW (Da)

2.22

ALogP

HBA

HBD

69.7

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.27

EC50 1 meas. best 7.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.27	8.885	0.5	2
Histamine H4 receptor CHEMBL3759	Ki	8.93	8.615	1.2	2
Histamine H4 receptor CHEMBL5657	Ki	8.91	8.91	1.2	1
Histamine H4 receptor CHEMBL5657	EC50	7.9	7.9	12.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.537	nM	9.27	Inhibition of UR-DEBa242 binding to human recombinant NLuc/GPCR-fused H3R expres...	32420741
Histamine H4 receptor	Ki	=	1.175	nM	8.93	Inhibition of UR-DEBa242 binding to human recombinant NLuc/GPCR-fused H4R expres...	32420741
Histamine H4 receptor	Ki	=	1.23	nM	8.91	Inhibition of UR-DEBa242 binding to mouse recombinant NLuc/GPCR-fused H4R expres...	32420741
Histamine H3 receptor	Ki	=	3.162	nM	8.5	Displacement of [3H]-N-alpha-methylhistamine from Galphai2/Gbeta1gamma2-coupled ...	32420741
Histamine H4 receptor	Ki	=	5.012	nM	8.3	Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombin...	32420741
Histamine H4 receptor	EC50	=	12.59	nM	7.9	Agonist activity at mouse recombinant H4R expressed in HEK293T cells by beta-arr...	32420741

PubMed	DOI	Target Context	# Activities
32420741	10.1021/acs.jmedchem.0c00160	Histamine H4 receptor	5
32420741	10.1021/acs.jmedchem.0c00160	Histamine H3 receptor	2

Data from ChEMBL 36 via Core Engine