Compound Detail

CHEMBL301728

ACETYLPEPSTATIN

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301728
Name	ACETYLPEPSTATIN
Phase	Preclinical
Structure Type	MOL
InChI Key	WKYBEGDEGRCZNF-LBTYKNIQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

643.8

MW (Da)

0.44

ALogP

HBA

HBD

223.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 6 meas. best 10.7

IC50 3 meas. best 7.96

Kd 3 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	Ki	10.7	8.33	0.0	2
Human rhinovirus A protease CHEMBL2857	Ki	8.3	8.3	5.0	1
Unchecked CHEMBL612545	IC50	7.96	7.96	11.0	1
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	7.7	7.6167	20.0	3
Protease CHEMBL2366517	Kd	6.68	5.9633	208.0	3
Protease CHEMBL2366517	IC50	6.62	6.62	240.0	1
Cathepsin B CHEMBL2323	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	Ki	=	0.02	nM	10.7	Inhibition of HIV1 protease	22239221
Human rhinovirus A protease	Ki	=	5.0	nM	8.3	The compound was tested for its affinity against HIV -2 protease	1875332
Unchecked	IC50	=	11.0	nM	7.96	Inhibition of porcine gastric mucosa pepsin using MOCAc-Ala-Pro-Ala-Lys-Phe-Phe-...	24960234
Human immunodeficiency virus type 1 protease	Ki	=	20.0	nM	7.7	Binding affinity for HIV-1 protease	1875332
Human immunodeficiency virus type 1 protease	Ki	=	20.0	nM	7.7	Binding affinity against HIV-1 aspartic proteinase was determined	8340918
Human immunodeficiency virus type 1 protease	Ki	=	35.48	nM	7.45	Binding affinity to HIV-1 protease	8021917
Protease	Kd	=	208.0	nM	6.68	Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int...	22743085
Protease	IC50	=	240.0	nM	6.62	Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-...	31617361
Protease	Kd	=	759.0	nM	6.12	Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int...	22743085
Protease	Ki	=	1100.0	nM	5.96	Inhibition of HIV1 protease	18578469
Protease	Kd	=	8150.0	nM	5.09	Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor int...	22743085
Cathepsin B	IC50	=	17000.0	nM	4.77	Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 3...	24960234

PubMed	DOI	Target Context	# Activities
22743085	10.1016/j.bmc.2012.05.070	Protease	3
10691716	10.1021/np9902441	Protease	2
1875332	10.1021/jm00112a001	Human immunodeficiency virus type 1 protease	1
1875332	10.1021/jm00112a001	Human rhinovirus A protease	1
8340918	10.1021/jm00067a013	Human immunodeficiency virus type 1 protease	1
8021917	10.1021/jm00038a006	Human immunodeficiency virus type 1 protease	1
12061879	10.1021/jm0105833	Human immunodeficiency virus type 1 protease	1
17981043	10.1016/j.bmc.2007.10.052	Unchecked	1
18578469	10.1021/jm800242q	Protease	1
22239221	10.1021/jm2010332	Protease	1
22800535	10.1021/jm300181j	Protease	1
24960234	10.1021/np500337m	Unchecked	1
24960234	10.1021/np500337m	Cathepsin B	1
31617361	10.1021/acs.jnatprod.9b00649	Protease	1
32786879	10.1021/acs.jnatprod.0c00443	MDA-MB-231	1
32786879	10.1021/acs.jnatprod.0c00443	MCF7	1

Data from ChEMBL 36 via Core Engine