Compound Detail

CHEMBL2204732

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2204732
Phase	Preclinical
Structure Type	MOL
InChI Key	BPJDDSUWCDNKFU-HEEGMBEQSA-N
Parent Compound	CHEMBL2220085
Active Moiety	CHEMBL2220085

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.1

MW (Da)

3.31

ALogP

HBA

HBD

73.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	8.89	8.89	1.3	2
Renin CHEMBL2046264	IC50	8.85	8.85	1.4	2

Parameter	Value	Units	Species
AUC	1940.0	ng.hr.mL-1	Rattus norvegicus
AUC	60.0	ng.hr.mL-1	Macaca fascicularis
AUC	1940.0	ng.hr.mL-1	Rattus norvegicus
CL	31.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	1095.13	nM	Rattus norvegicus
F	45.0	%	Rattus norvegicus
F	45.0	%	Rattus norvegicus
T1/2	3.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	1.3	nM	8.89	Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L...	23122821
Renin	IC50	=	1.3	nM	8.89	Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Il...	23886807
Renin	IC50	=	1.4	nM	8.85	Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive rad...	23122821
Renin	IC50	=	1.4	nM	8.85	Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level aft...	23886807

PubMed	DOI	Target Context	# Activities
23122821	10.1016/j.bmcl.2012.09.103	Rattus norvegicus	7
23886807	10.1016/j.bmc.2013.06.057	Renin	3
23122821	10.1016/j.bmcl.2012.09.103	Renin	2
23886807	10.1016/j.bmc.2013.06.057	Rattus norvegicus	2
23886807	10.1016/j.bmc.2013.06.057	Cynomolgus monkey	1

Data from ChEMBL 36 via Core Engine