Compound Detail

CHEMBL53139

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CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL53139
Phase	Preclinical
Structure Type	MOL
InChI Key	GGKXIITZBSPCQP-ZPACJLJISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

730.0

MW (Da)

4.90

ALogP

HBA

HBD

170.3

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	9.4	8.2638	0.4	8
Renin CHEMBL2322	IC50	6.4	6.4	400.0	1
Cathepsin D CHEMBL4106	IC50	5.5	5.5	3200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	0.4	nM	9.4	In vitro inhibition of Human kideny renin	3137345
Renin	IC50	=	1.0	nM	9.0	In vitro inhibition of marmoset plasma renin	3137345
Renin	IC50	=	2.0	nM	8.7	In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with an...	3137345
Renin	IC50	=	2.0	nM	8.7	In vitro inhibition of Human plasma renin	3137345
Renin	IC50	=	2.0	nM	8.7	In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with an...	3137345
Renin	IC50	=	3.0	nM	8.52	In vitro inhibition of dog plasma renin	3137345
Renin	IC50	=	10.0	nM	8.0	In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with an...	3137345
Renin	IC50	=	400.0	nM	6.4	In vitro inhibition of rat plasma renin	3137345
Cathepsin D	IC50	=	3200.0	nM	5.5	In vitro inhibition of bovine cathepsin D	3137345
Renin	IC50	=	8200.0	nM	5.09	In vitro inhibition of porcine plasma renin	3137345

PubMed	DOI	Target Context	# Activities
3137345	10.1021/jm00117a027	Renin	24
3137345	10.1021/jm00117a027	Monkey	15
3137345	10.1021/jm00117a027	Cathepsin D	1

Data from ChEMBL 36 via Core Engine