Compound Detail

CHEMBL550064

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CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550064
Phase	Preclinical
Structure Type	MOL
InChI Key	PVLJAKPVNWWVDA-WDNDVIMCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

2.63

ALogP

HBA

HBD

59.0

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.4

Ki 2 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 4 CHEMBL1875	EC50	7.4	7.4	39.8	2
5-hydroxytryptamine receptor 4 CHEMBL1875	Ki	7.2	7.2	63.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 4	EC50	=	39.81	nM	7.4	Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as a...	19663444
5-hydroxytryptamine receptor 4	EC50	=	39.81	nM	7.4	Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-lev...	22683222
5-hydroxytryptamine receptor 4	Ki	=	63.1	nM	7.2	Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells...	19663444
5-hydroxytryptamine receptor 4	Ki	=	63.1	nM	7.2	Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in ...	22683222

PubMed	DOI	Target Context	# Activities
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 4	3
22683222	10.1016/j.bmcl.2012.05.034	5-hydroxytryptamine receptor 4	3
19663444	10.1021/jm900881j	Unchecked	1
22683222	10.1016/j.bmcl.2012.05.034	Unchecked	1

Data from ChEMBL 36 via Core Engine