Compound Detail

CHEMBL2387560

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CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cc(OC)ccn1.O=C(O)/C=C/C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387560
Phase	Preclinical
Structure Type	MOL
InChI Key	MJIGCOZDWCSAIN-WOPWHJBVSA-N
Parent Compound	CHEMBL3039953
Active Moiety	CHEMBL3039953

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.1

MW (Da)

2.91

ALogP

HBA

HBD

121.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	8.17	8.17	6.7	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	=	6.7	nM	8.17	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