Compound Detail

CHEMBL154795

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CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL154795
Phase	Preclinical
Structure Type	MOL
InChI Key	YJEITIRWMUEULI-WNTFFZHHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

796.9

MW (Da)

3.55

ALogP

HBA

HBD

213.4

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Renin CHEMBL286	IC50	9.0	8.925	1.0	2
Cathepsin D CHEMBL4106	IC50	8.77	8.585	1.7	2
Pepsin A CHEMBL3295	IC50	8.38	8.3	4.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Renin	IC50	=	1.0	nM	9.0	Inhibition of human renin at pH 7.0	3126296
Renin	IC50	=	1.4	nM	8.85	Inhibition of human renin at pH 6.0	3126296
Cathepsin D	IC50	=	1.7	nM	8.77	Inhibition of bovine cathepsin D at pH 3.2	3126296
Cathepsin D	IC50	=	4.0	nM	8.4	Inhibition of bovine cathepsin D at pH 3.1	3126296
Pepsin A	IC50	=	4.2	nM	8.38	Inhibition of human pepsin at pH 2.0	3126296
Pepsin A	IC50	=	6.0	nM	8.22	Inhibition of human pepsin at pH 3.1	3126296

PubMed	DOI	Target Context	# Activities
3126296	10.1021/jm00398a022	Renin	2
3126296	10.1021/jm00398a022	Pepsin A	2
3126296	10.1021/jm00398a022	Cathepsin D	2

Data from ChEMBL 36 via Core Engine