Compound Detail

CHEMBL2048567

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COc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2048567
Phase	Preclinical
Structure Type	MOL
InChI Key	BGFIUTWCDCVZJB-QYOLWLPUSA-N
Parent Compound	CHEMBL2078665
Active Moiety	CHEMBL2078665

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.7

MW (Da)

1.10

ALogP

HBA

HBD

151.2

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	8.72	8.72	1.9	1
Renin CHEMBL2046264	IC50	7.72	7.72	19.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	1.9	nM	8.72	Inhibition of human purified renin	22726934
Renin	IC50	=	19.0	nM	7.72	Inhibition of renin in cynomolgus monkey plasma	22726934

PubMed	DOI	Target Context	# Activities
22726934	10.1016/j.bmcl.2012.05.092	Renin	2

Data from ChEMBL 36 via Core Engine