Compound Detail

CHEMBL495217

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COc1ccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1NS(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495217
Phase	Preclinical
Structure Type	MOL
InChI Key	WTSMHXPVVATNPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.6

MW (Da)

4.26

ALogP

HBA

HBD

80.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	8.2	8.2	6.3	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	7.4	7.4	39.8	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.9	6.9	125.9	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.2	6.2	631.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1D	Ki	=	6.31	nM	8.2	Displacement of [3H]5HT from human recombinant 5HT1D receptor	18433113
5-hydroxytryptamine receptor 1B	Ki	=	39.81	nM	7.4	Displacement of [3H]5HT from human recombinant 5HT1B receptor	18433113
5-hydroxytryptamine receptor 1A	Ki	=	125.89	nM	6.9	Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor	18433113
Sodium-dependent serotonin transporter	Ki	=	630.96	nM	6.2	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	1
18433113	10.1021/jm8001444	5-hydroxytryptamine receptor 1B	1
18433113	10.1021/jm8001444	5-hydroxytryptamine receptor 1D	1
18433113	10.1021/jm8001444	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine