Compound Detail

CHEMBL11553

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CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11553
Phase	Preclinical
Structure Type	MOL
InChI Key	GNBOIGBQIBQOIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

333.5

MW (Da)

4.28

ALogP

HBA

HBD

31.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H27N3
MW	333.48
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.55

Activity Summary

Kd 9 meas. best 9.11

EC50 4 meas. best 7.08

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL3943	Kd	9.11	8.6375	0.8	4
Histamine H1 receptor CHEMBL3943	EC50	7.08	6.6933	83.2	3
Histamine H1 receptor CHEMBL4701	EC50	6.77	6.77	169.8	1
Muscarinic acetylcholine receptor M3 CHEMBL5498	Kd	5.94	5.94	1148.2	1
5-hydroxytryptamine receptor 2A CHEMBL322	Kd	5.43	5.43	3715.3	1
Alpha-1D adrenergic receptor CHEMBL326	Kd	5.11	5.11	7762.5	1
Histamine H2 receptor CHEMBL2882	Kd	4.58	4.58	26302.7	1
Beta-1 adrenergic receptor CHEMBL5471	Kd	4.58	4.58	26302.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	Kd	=	0.7762	nM	9.11	Antagonism of guinea pig ileum contraction at 100 nM mepyramine	10737740
Histamine H1 receptor	Kd	=	1.38	nM	8.86	Antagonism of guinea pig ileum contraction at 100 nM mepyramine	10737740
Histamine H1 receptor	Kd	=	2.512	nM	8.6	Compound was evaluated for mepyramine antagonism effects in guinea pig aorta (co...	10737740
Histamine H1 receptor	Kd	=	10.47	nM	7.98	Compound was evaluated for mepyramine antagonism effects in guinea pig aorta (re...	10737740
Histamine H1 receptor	EC50	=	83.18	nM	7.08	Effective concentration for agonist activity in guinea pig ileum whole segment	10737740
Histamine H1 receptor	EC50	=	120.23	nM	6.92	Effective concentration for agonism activity in Endothelium-Denuded guinea pig a...	10737740
Histamine H1 receptor	EC50	=	169.82	nM	6.77	Effective concentration for agonism activity in relaxed rat aortic rings with in...	10737740
Histamine H1 receptor	EC50	=	831.76	nM	6.08	Effective concentration for agonism activity in endothelium-denuded guinea pig a...	10737740
Muscarinic acetylcholine receptor M3	Kd	=	1148.15	nM	5.94	Compound was evaluated for its antagonist affinity towards Muscarinic acetylchol...	10737740
5-hydroxytryptamine receptor 2A	Kd	=	3715.35	nM	5.43	Compound was evaluated for its antagonist affinity towards 5-hydroxytryptamine 2...	10737740
Alpha-1D adrenergic receptor	Kd	=	7762.47	nM	5.11	Compound was evaluated for its antagonist affinity towards Alpha-1D adrenergic r...	10737740
Histamine H2 receptor	Kd	=	26302.68	nM	4.58	Compound was evaluated for its antagonist affinity towards Histamine H2 receptor...	10737740
Beta-1 adrenergic receptor	Kd	=	26302.68	nM	4.58	Compound was evaluated for its antagonist affinity towards Beta-1 adrenergic rec...	10737740

Literature References

PubMed	DOI	Target Context	# Activities
10737740	10.1021/jm991056a	Histamine H1 receptor	19
10737740	10.1021/jm991056a	ADMET	9
10737740	10.1021/jm991056a	Cavia porcellus	4
10737740	10.1021/jm991056a	Histamine H2 receptor	1
10737740	10.1021/jm991056a	Histamine H3 receptor	1
10737740	10.1021/jm991056a	Muscarinic acetylcholine receptor M3	1
10737740	10.1021/jm991056a	Alpha-1D adrenergic receptor	1
10737740	10.1021/jm991056a	Beta-1 adrenergic receptor	1
10737740	10.1021/jm991056a	5-hydroxytryptamine receptor 1B	1
10737740	10.1021/jm991056a	5-hydroxytryptamine receptor 2A	1
10737740	10.1021/jm991056a	Serotonin 3 (5-HT3) receptor	1
10737740	10.1021/jm991056a	5-hydroxytryptamine receptor 4	1

Data from ChEMBL 36 via Core Engine