Compound Detail

CHEMBL451821

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CN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL451821
Phase	Preclinical
Structure Type	MOL
InChI Key	DFTFGLPAHCOAEP-TVSVWYSMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.7

MW (Da)

4.95

ALogP

HBA

HBD

35.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.68

EC50 1 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.68	9.68	0.2	3
Histamine H3 receptor CHEMBL4124	Ki	8.59	8.59	2.6	4
Histamine H3 receptor CHEMBL264	EC50	8.48	8.48	3.3	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	7.96	7.96	11.0	2
Alpha-2C adrenergic receptor CHEMBL1916	Ki	7.11	7.11	77.6	1
Unchecked CHEMBL612545	Ki	6.43	6.43	370.0	1

Parameter	Value	Units	Species
F	65.0	%	Rattus norvegicus
T1/2	77.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.2089	nM	9.68	Displacement of [3H]NAMH from human full length histamine H3 receptor expressed ...	18683917
Histamine H3 receptor	Ki	=	0.21	nM	9.68	Displacement of [3H]NAMH from human full length histamine H3 receptor expressed ...	18683917
Histamine H3 receptor	Ki	=	0.21	nM	9.68	Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece...	19588934
Histamine H3 receptor	Ki	=	2.57	nM	8.59	Displacement of [3H]NAMH from histamine H3 receptor in rat cortex	18683917
Histamine H3 receptor	Ki	=	2.57	nM	8.59	Displacement of [3H]NAMH from histamine H3 receptor in rat cortex	18683917
Histamine H3 receptor	Ki	=	2.57	nM	8.59	Displacement of [3H]NAMH from rat full length histamine H3 receptor expressed in...	18683917
Histamine H3 receptor	Ki	=	2.57	nM	8.59	Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamin...	19588934
Histamine H3 receptor	EC50	=	3.3	nM	8.48	Antagonist activity at H3 receptor assessed as inhibition of [35S]gammaGTP bindi...	18683917
Muscarinic acetylcholine receptor M1	Ki	=	11.0	nM	7.96	Binding affinity at muscarinic M1 receptor	18683917
Muscarinic acetylcholine receptor M1	Ki	=	11.0	nM	7.96	Binding affinity to muscarinic M1 receptor	19588934
Alpha-2C adrenergic receptor	Ki	=	77.6	nM	7.11	Displacement of [3H]rauwolscine from human adrenergic alpha 2C4 receptor express...	18683917
Unchecked	Ki	=	370.0	nM	6.43	Selectivity ratio for human adrenergic alpha 2C4 receptor over human H3 receptor	18683917

PubMed	DOI	Target Context	# Activities
18683917	10.1021/jm8003625	Histamine H3 receptor	8
18683917	10.1021/jm8003625	Unchecked	4
18683917	10.1021/jm8003625	Rattus norvegicus	3
19588934	10.1021/jm900480x	Histamine H3 receptor	2
18683917	10.1021/jm8003625	Progesterone receptor	1
19588934	10.1021/jm900480x	Muscarinic acetylcholine receptor M1	1
18683917	10.1021/jm8003625	Mus musculus	1
18683917	10.1021/jm8003625	Phospholipidosis	1
18683917	10.1021/jm8003625	Estrogen receptor	1
18683917	10.1021/jm8003625	Androgen receptor	1
18683917	10.1021/jm8003625	Glucocorticoid receptor	1
18683917	10.1021/jm8003625	ADMET	1
18683917	10.1021/jm8003625	Alpha-2C adrenergic receptor	1
18683917	10.1021/jm8003625	Muscarinic acetylcholine receptor M1	1
18683917	10.1021/jm8003625	Histamine H4 receptor	1
18683917	10.1021/jm8003625	Histamine H2 receptor	1
18683917	10.1021/jm8003625	Histamine H1 receptor	1

Data from ChEMBL 36 via Core Engine