Compound Detail

CHEMBL3085574

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CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3085574
Phase	Preclinical
Structure Type	MOL
InChI Key	AJSUGOHRKILWCK-ZZTWKDBPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

762.0

MW (Da)

3.70

ALogP

HBA

HBD

203.6

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.24

Ki 3 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	8.24	7.7333	5.7	6
Renin CHEMBL286	Ki	7.75	7.39	18.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	5.7	nM	8.24	Inhibitory activity against human renin	2405159
Renin	IC50	=	16.0	nM	7.8	Inhibition of renin	3050088
Renin	Ki	=	18.0	nM	7.75	Inhibition of purified human kidney renin, fluorometric assay using a synthetic ...	3309316
Renin	IC50	=	25.0	nM	7.6	Inhibition of hog kidney renin at 10e-9 M concentration	3309316
Renin	IC50	=	25.0	nM	7.6	Inhibition of porcine kidney renin	3050088
Renin	IC50	=	26.0	nM	7.58	Inhibition of human plasma renin at 10e-9 M concentration	3309316
Renin	IC50	=	26.0	nM	7.58	Concentration required for 50% inhibition of human plasma renin	3050088
Renin	Ki	=	55.0	nM	7.26	Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te...	3309316
Renin	Ki	=	70.0	nM	7.16	Inhibition of purified human kidney renin, radioimmunoassay using the natural su...	3309316

PubMed	DOI	Target Context	# Activities
3309316	10.1021/jm00393a029	Renin	5
3050088	10.1021/jm00118a009	No relevant target	3
3050088	10.1021/jm00118a009	Renin	3
2405159	10.1021/jm00164a058	Renin	1

Data from ChEMBL 36 via Core Engine