Compound Detail

CHEMBL2048707

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CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1CCCCC1.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2048707
Phase	Preclinical
Structure Type	MOL
InChI Key	WUXBNZQHNOICEA-YGQSSHESSA-N
Parent Compound	CHEMBL2079471
Active Moiety	CHEMBL2079471

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.1

MW (Da)

3.71

ALogP

HBA

HBD

98.9

PSA (Å²)

0.46

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	8.3	8.3	5.0	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	=	5.0	nM	8.3	Inhibition of renin in cynomolgus monkey plasma	22726934

PubMed	DOI	Target Context	# Activities
22726934	10.1016/j.bmcl.2012.05.092	Renin	2
22726934	10.1016/j.bmcl.2012.05.092	ADMET	1

Data from ChEMBL 36 via Core Engine