Compound Detail

CHEMBL2048702

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CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2048702
Phase	Preclinical
Structure Type	MOL
InChI Key	JKSLKGJDFLNFHJ-ZOEOTTPFSA-N
Parent Compound	CHEMBL2079496
Active Moiety	CHEMBL2079496

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.1

MW (Da)

3.03

ALogP

HBA

HBD

98.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	9.0	9.0	1.0	2
Renin CHEMBL2046264	IC50	8.05	8.05	9.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	1.0	nM	9.0	Inhibition of human purified renin	22726934
Renin	IC50	=	1.0	nM	9.0	Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L...	23598247
Renin	IC50	=	9.0	nM	8.05	Inhibition of renin in cynomolgus monkey plasma	22726934
Renin	IC50	=	9.0	nM	8.05	Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA	23598247

PubMed	DOI	Target Context	# Activities
23598247	10.1016/j.bmc.2013.03.022	Renin	3
22726934	10.1016/j.bmcl.2012.05.092	Renin	2
22726934	10.1016/j.bmcl.2012.05.092	ADMET	1
23598247	10.1016/j.bmc.2013.03.022	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine