Compound Detail

CHEMBL3142766

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COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3142766
Phase	Preclinical
Structure Type	MOL
InChI Key	JVHYJYRMDZDSFP-HCQDFYHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

890.1

MW (Da)

4.05

ALogP

HBA

HBD

253.1

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	7.77	7.045	17.0	4
Pepsin A CHEMBL2714	IC50	6.92	6.92	120.0	1
Renin CHEMBL2322	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	17.0	nM	7.77	Inhibition of human renin at pH 6.0	3126296
Pepsin A	IC50	=	120.0	nM	6.92	Inhibition of porcine pepsin at pH 2.0	3126296
Renin	IC50	=	150.0	nM	6.82	Inhibition of monkey plasma renin activity	3543358
Renin	IC50	=	151.36	nM	6.82	Inhibition of human plasma renin	3316655
Renin	IC50	=	170.0	nM	6.77	In vitro inhibitory activity against man plasma renin	3543358
Renin	IC50	=	1000.0	nM	6.0	Inhibition of rat plasma renin activity	3543358

PubMed	DOI	Target Context	# Activities
3543358	10.1021/jm00157a006	Renin	4
3316655	10.1021/jm00395a018	Renin	1
3126296	10.1021/jm00398a022	Renin	1
3126296	10.1021/jm00398a022	Pepsin A	1

Data from ChEMBL 36 via Core Engine