Compound Detail

CHEMBL419496

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O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2c1OCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL419496
Phase	Preclinical
Structure Type	MOL
InChI Key	NYNPDVHTKWVOLU-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.8

MW (Da)

2.10

ALogP

HBA

HBD

41.6

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	9.0	9.0	1.0	1
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	9.0	9.0	1.0	1
Unchecked CHEMBL612545	Ki	9.0	9.0	1.0	1
5-hydroxytryptamine receptor 4 CHEMBL4317	Ki	6.55	6.55	280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin 3 (5-HT3) receptor	Ki	=	1.0	nM	9.0	Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [...	-
Unchecked	Ki	=	1.0	nM	9.0	Antagonistic activity against 5-hydroxytryptamine 3 receptor	15715459
5-hydroxytryptamine receptor 3A	Ki	=	1.0	nM	9.0	Binding affinity to 5HT3 receptor	21919481
5-hydroxytryptamine receptor 4	Ki	=	280.0	nM	6.55	Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatum by [3H]GR-113...	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(96)00002-9	5-hydroxytryptamine receptor 4	3
-	10.1016/0960-894X(96)00002-9	Serotonin 3 (5-HT3) receptor	2
15715459	10.1021/jm049363q	Unchecked	1
21919481	10.1021/jm2007672	5-hydroxytryptamine receptor 3A	1

Data from ChEMBL 36 via Core Engine