Compound Detail

CHEMBL2387445

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CC(C)NC(=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	CHEMBL2387445
Phase	Preclinical
Structure Type	MOL
InChI Key	GBNIOYJUCCMFRT-NRYBFVPUSA-N
Parent Compound	CHEMBL3039817
Active Moiety	CHEMBL3039817

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.1

MW (Da)

2.64

ALogP

HBA

HBD

98.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	8.54	8.54	2.9	1
Renin CHEMBL2046264	IC50	7.48	7.48	33.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	2.9	nM	8.54	Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L...	23598247
Renin	IC50	=	33.0	nM	7.48	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
23598247	10.1016/j.bmc.2013.03.022	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine