Compound Detail

CHEMBL2204741

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CCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2204741
Phase	Preclinical
Structure Type	MOL
InChI Key	NJDDJHQFDIFPMB-HLOXRVNSSA-N
Parent Compound	CHEMBL2220071
Active Moiety	CHEMBL2220071

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.1

MW (Da)

4.40

ALogP

HBA

HBD

64.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	8.6	8.6	2.5	2
Renin CHEMBL2046264	IC50	7.75	7.75	18.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	2.5	nM	8.6	Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L...	23122821
Renin	IC50	=	2.5	nM	8.6	Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Il...	23886807
Renin	IC50	=	18.0	nM	7.75	Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive rad...	23122821
Renin	IC50	=	18.0	nM	7.75	Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level aft...	23886807

PubMed	DOI	Target Context	# Activities
23886807	10.1016/j.bmc.2013.06.057	Renin	3
23122821	10.1016/j.bmcl.2012.09.103	Renin	2

Data from ChEMBL 36 via Core Engine