Compound Detail

CHEMBL109500

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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL109500
Phase	Preclinical
Structure Type	MOL
InChI Key	MJOXWVYKMFPFPL-FPBYMMTFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

861.0

MW (Da)

-1.23

ALogP

HBA

HBD

287.7

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 9.62

IC50 2 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	9.62	9.2267	0.2	6
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	8.47	7.83	3.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	Ki	=	0.24	nM	9.62	In vitro binding affinity against HIV protease was measured	2002464
Human immunodeficiency virus type 1 protease	Ki	=	0.24	nM	9.62	The compound was tested for binding activity against HIV-1 Protease	1956054
Human immunodeficiency virus type 1 protease	Ki	=	0.24	nM	9.62	Binding activity against HIV-1 Protease	1956054
Human immunodeficiency virus type 1 protease	Ki	=	0.24	nM	9.62	Binding affinity against HIV-1 aspartic proteinase was determined	8340918
Human immunodeficiency virus type 1 protease	Ki	=	0.66	nM	9.18	Inhibition of HIV protease at pH 6.4, 37 degree C	2184237
Human immunodeficiency virus type 1 protease	IC50	=	3.4	nM	8.47	In vitro concentration required to inhibit 50% activity of HIV protease was meas...	2002464
Human immunodeficiency virus type 1 protease	Ki	=	20.0	nM	7.7	In vitro binding affinity against HIV protease was measured	2002464
Human immunodeficiency virus type 1 protease	IC50	=	65.0	nM	7.19	In vitro concentration required to inhibit 50% activity of HIV protease was meas...	2002464

PubMed	DOI	Target Context	# Activities
2002464	10.1021/jm00107a049	Human immunodeficiency virus type 1 protease	4
1956054	10.1021/jm00115a028	Human immunodeficiency virus type 1 protease	2
2184237	10.1021/jm00167a003	Human immunodeficiency virus type 1 protease	1
8340918	10.1021/jm00067a013	Human immunodeficiency virus type 1 protease	1
12061879	10.1021/jm0105833	Human immunodeficiency virus type 1 protease	1

Data from ChEMBL 36 via Core Engine