Compound Detail

CHEMBL495213

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Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(=O)(=O)C(C)C)c4)CC3)cccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495213
Phase	Preclinical
Structure Type	MOL
InChI Key	XTIIULLLRGBXKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.7

MW (Da)

5.03

ALogP

HBA

HBD

71.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	9.4	9.4	0.4	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.9	8.9	1.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.6	8.6	2.5	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.4	6.4	398.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1D	Ki	=	0.3981	nM	9.4	Displacement of [3H]5HT from human recombinant 5HT1D receptor	18433113
5-hydroxytryptamine receptor 1B	Ki	=	1.259	nM	8.9	Displacement of [3H]5HT from human recombinant 5HT1B receptor	18433113
5-hydroxytryptamine receptor 1A	Ki	=	2.512	nM	8.6	Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor	18433113
Sodium-dependent serotonin transporter	Ki	=	398.11	nM	6.4	Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes	18433113

PubMed	DOI	Target Context	# Activities
18433113	10.1021/jm8001444	5-hydroxytryptamine receptor 1A	2
18433113	10.1021/jm8001444	5-hydroxytryptamine receptor 1B	2
18433113	10.1021/jm8001444	5-hydroxytryptamine receptor 1D	2
18433113	10.1021/jm8001444	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine