Compound Detail

CHEMBL328761

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Cc1ccc2c(c1)-c1c(ccn1CC(C)N)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL328761
Phase	Preclinical
Structure Type	MOL
InChI Key	IPIHGDDHIVDPOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.4

MW (Da)

3.45

ALogP

HBA

HBD

30.9

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.5

EC50 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	8.5	8.5	3.2	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.0	7.0	100.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	EC50	6.7	6.7	199.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	3.162	nM	8.5	Binding affinity against human 5-hydroxytryptamine 2C receptor using displacemen...	9276022
5-hydroxytryptamine receptor 2A	Ki	=	100.0	nM	7.0	Binding affinity against human 5-hydroxytryptamine 2A receptor using displacemen...	9276022
5-hydroxytryptamine receptor 2C	EC50	=	199.53	nM	6.7	Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 f...	9276022

PubMed	DOI	Target Context	# Activities
9276022	10.1021/jm970030l	5-hydroxytryptamine receptor 2C	5
9276022	10.1021/jm970030l	5-hydroxytryptamine receptor 2A	1
9276022	10.1021/jm970030l	Rattus norvegicus	1
9276022	10.1021/jm970030l	Serotonin 2 receptors; 5-HT2a & 5-HT2c	1

Data from ChEMBL 36 via Core Engine