Compound Detail

CHEMBL472441

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N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1nccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL472441
Phase	Preclinical
Structure Type	MOL
InChI Key	SGQYOPBUMICDBU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.5

MW (Da)

2.66

ALogP

HBA

HBD

106.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.85

Kd 1 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H2 receptor CHEMBL2882	EC50	7.85	7.635	14.0	2
Histamine H4 receptor CHEMBL3759	EC50	7.18	7.18	66.3	1
Histamine H2 receptor CHEMBL1941	EC50	6.92	6.92	120.0	1
Histamine H1 receptor CHEMBL3943	Kd	5.33	5.33	4677.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H2 receptor	EC50	=	14.0	nM	7.85	Activity at guinea pig recombinant histamine H2 receptor-Gsalpha fusion protein ...	18950149
Histamine H2 receptor	EC50	=	38.02	nM	7.42	Agonist activity at histamine H2 receptor in guinea pig spontaneously beating ri...	18950149
Histamine H4 receptor	EC50	=	66.3	nM	7.18	Activity at human recombinant histamine H4 receptor-RGS4 fusion protein expresse...	18950149
Histamine H2 receptor	EC50	=	120.0	nM	6.92	Activity at human recombinant histamine H2 receptor-Gsalpha fusion protein expre...	18950149
Histamine H1 receptor	Kd	=	4677.35	nM	5.33	Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inh...	18950149

PubMed	DOI	Target Context	# Activities
18950149	10.1021/jm800841w	Histamine H2 receptor	9
18950149	10.1021/jm800841w	Histamine H1 receptor	4
18950149	10.1021/jm800841w	Histamine H4 receptor	3
18950149	10.1021/jm800841w	Histamine H3 receptor	1

Data from ChEMBL 36 via Core Engine