Compound Detail

CHEMBL2387569

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CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)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	CHEMBL2387569
Phase	Preclinical
Structure Type	MOL
InChI Key	KLVCBVLNAFDACD-BLHNCBPMSA-N
Parent Compound	CHEMBL3039880
Active Moiety	CHEMBL3039880

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

561.2

MW (Da)

2.93

ALogP

HBA

HBD

119.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	8.96	8.96	1.1	1
Renin CHEMBL2046264	IC50	8.74	8.74	1.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	1.1	nM	8.96	Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L...	23598247
Renin	IC50	=	1.8	nM	8.74	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