Compound Detail

CHEMBL342447

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Fc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL342447
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMEPAGFWARRSBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

3.95

ALogP

HBA

HBD

23.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.89

EC50 1 meas. best 8.38

Ki 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serotonin 3 (5-HT3) receptor CHEMBL2094132	EC50	8.38	8.38	4.2	1
Serotonin 3 (5-HT3) receptor CHEMBL2094116	IC50	7.89	7.89	13.0	1
5-hydroxytryptamine receptor 3A CHEMBL2411	IC50	7.89	7.89	13.0	1
5-hydroxytryptamine receptor 3A CHEMBL2411	Ki	7.89	7.89	13.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin 3 (5-HT3) receptor	EC50	=	4.2	nM	8.38	Effective concentration against 5-Hydroxytryptamine 3 receptor by measuring [14C...	10543880
Serotonin 3 (5-HT3) receptor	IC50	=	13.0	nM	7.89	Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica...	10543880
5-hydroxytryptamine receptor 3A	IC50	=	13.0	nM	7.89	Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate	19831400
5-hydroxytryptamine receptor 3A	Ki	=	13.0	nM	7.89	Displacement of [3H]zacopride from 5HT3 receptor in rat cortex	19425598

PubMed	DOI	Target Context	# Activities
10543880	10.1021/jm990151g	Serotonin 3 (5-HT3) receptor	2
10543880	10.1021/jm990151g	NG108-15	1
19425598	10.1021/jm900018b	5-hydroxytryptamine receptor 3A	1
19831400	10.1021/jm901126m	5-hydroxytryptamine receptor 3A	1

Data from ChEMBL 36 via Core Engine