Compound Detail

CHEMBL2387572

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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)N[C@H]1C2CC3CC1C[C@](O)(C3)C2.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387572
Phase	Preclinical
Structure Type	MOL
InChI Key	IPRJGSCXVMUHHG-SMSVTTFPSA-N
Parent Compound	CHEMBL3039875
Active Moiety	CHEMBL3039875

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

593.2

MW (Da)

3.31

ALogP

HBA

HBD

119.1

PSA (Å²)

0.35

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	8.11	8.11	7.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	1.9	nM	8.72	Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L...	23598247
Renin	IC50	=	7.8	nM	8.11	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