Compound Detail

CHEMBL29027

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COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL29027
Phase	Preclinical
Structure Type	MOL
InChI Key	DHMLNZRDVQLQBB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

542.4

MW (Da)

4.16

ALogP

HBA

HBD

48.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.7

Kd 2 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.7	8.96	0.2	3
5-hydroxytryptamine receptor 1A CHEMBL273	Kd	9.52	9.52	0.3	1
Rattus norvegicus CHEMBL376	Kd	9.52	9.52	0.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.2	nM	9.7	In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal...	9457239
Rattus norvegicus	Kd	=	0.3	nM	9.52	Tested for the dissociation constant for [125I]MPPI to rat hippocampal homogenat...	7799409
5-hydroxytryptamine receptor 1A	Kd	=	0.3	nM	9.52	The binding of [125I]MPPI ligand to 5-hydroxytryptamine 1A receptor of rat hippo...	8182697
5-hydroxytryptamine receptor 1A	Ki	=	2.6	nM	8.59	In vitro binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampal ...	7799409
5-hydroxytryptamine receptor 1A	Ki	=	2.6	nM	8.59	Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A recep...	8182697

PubMed	DOI	Target Context	# Activities
8182697	10.1021/jm00036a003	5-hydroxytryptamine receptor 1A	2
9457239	10.1021/jm970296s	5-hydroxytryptamine receptor 1A	1
7799409	10.1021/jm00052a018	5-hydroxytryptamine receptor 1A	1
7799409	10.1021/jm00052a018	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine