Compound Detail

CHEMBL497821

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CCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL497821
Phase	Preclinical
Structure Type	MOL
InChI Key	SXTSVHBFOWFOMM-PVHODMMVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.7

MW (Da)

5.15

ALogP

HBA

HBD

62.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	7.4	6.875	40.0	4

Parameter	Value	Units	Species
AUC	832.0	ng.hr.mL-1	Rattus norvegicus
CL	59.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	192.1	nM	Rattus norvegicus
F	35.8	%	Rattus norvegicus
T1/2	5.9	hr	Rattus norvegicus
Tmax	3.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	40.0	nM	7.4	Inhibition of human recombinant renin	19457666
Renin	IC50	=	40.0	nM	7.4	Inhibition of trypsin-activated human recombinant renin	19959358
Renin	IC50	=	447.0	nM	6.35	Inhibition of human recombinant renin in presence of human plasma by competitive...	19457666
Renin	IC50	=	447.0	nM	6.35	Inhibition of human recombinant renin assessed as decrease in plasma renin activ...	19959358

PubMed	DOI	Target Context	# Activities
19959358	10.1016/j.bmcl.2009.11.066	Rattus norvegicus	7
19457666	10.1016/j.bmcl.2009.04.140	Renin	2
19959358	10.1016/j.bmcl.2009.11.066	Renin	2

Data from ChEMBL 36 via Core Engine