Compound Detail

CHEMBL94249

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NCCCCCCCCCCc1c[nH]cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL94249
Phase	Preclinical
Structure Type	MOL
InChI Key	VAPDJJGAJMZUCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

223.4

MW (Da)

3.03

ALogP

HBA

HBD

54.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.2

IC50 1 meas. best 6.3

Kd 1 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL231	IC50	6.3	6.3	501.2	1
Histamine H1 receptor CHEMBL3943	Ki	6.2	6.2	631.0	1
Histamine H3 receptor CHEMBL5076	Kd	6.0	6.0	1000.0	1
Histamine H2 receptor CHEMBL1941	Ki	4.7	4.7	19952.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	IC50	=	501.19	nM	6.3	Inhibitory activity against human Histamine H1 receptor	14667234
Histamine H1 receptor	Ki	=	630.96	nM	6.2	Binding affinity against H1 receptor of guinea pig by the displacement of [3H]me...	7830269
Histamine H3 receptor	Kd	=	1000.0	nM	6.0	Tested in vitro for antagonist activity against H3 receptor of guinea pig jejunu...	7830269
Histamine H2 receptor	Ki	=	19952.62	nM	4.7	Binding affinity against human H2 receptor by the displacement of [125I]iodoamin...	7830269

PubMed	DOI	Target Context	# Activities
14667234	10.1021/jm030936t	Histamine H1 receptor	3
7830269	10.1021/jm00002a008	Histamine H3 receptor	1
7830269	10.1021/jm00002a008	Histamine H1 receptor	1
7830269	10.1021/jm00002a008	Histamine H2 receptor	1

Data from ChEMBL 36 via Core Engine