Compound Detail

CHEMBL4864542

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CCCCc1nc(=O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c(O)n1-c1c(OC)cccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4864542
Phase	Preclinical
Structure Type	MOL
InChI Key	ASWCBBNLAGVQQG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

4.01

ALogP

HBA

HBD

107.7

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 10.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Apelin receptor CHEMBL1628481	EC50	10.7	10.7	0.0	1
Apelin receptor CHEMBL4879524	EC50	10.52	10.52	0.0	1
Apelin receptor CHEMBL2398	EC50	10.22	10.22	0.1	1

Parameter	Value	Units	Species
AUC	1889.82	ng.hr.mL-1	Rattus norvegicus
AUC	2277.48	ng.hr.mL-1	Macaca fascicularis
Cmax	6200.0	nM	Rattus norvegicus
Cmax	1500.0	nM	Macaca fascicularis
T1/2	5.6	hr	Rattus norvegicus
t1/2	-	-	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Apelin receptor	EC50	=	0.02	nM	10.7	Agonist activity at human APJ receptor assessed as effect on cAMP accumulation b...	34403724
Apelin receptor	EC50	=	0.03	nM	10.52	Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation b...	34403724
Apelin receptor	EC50	=	0.06	nM	10.22	Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by ...	34403724

PubMed	DOI	Target Context	# Activities
34403724	10.1016/j.bmcl.2021.128325	ADMET	18
34403724	10.1016/j.bmcl.2021.128325	Apelin receptor	3
34403724	10.1016/j.bmcl.2021.128325	Rattus norvegicus	2

Data from ChEMBL 36 via Core Engine