Compound Detail

CHEMBL82606

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CNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL82606
Phase	Preclinical
Structure Type	MOL
InChI Key	LTVYROXJAPCACF-WZJLIZBTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

620.8

MW (Da)

3.79

ALogP

HBA

HBD

122.2

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 10.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	10.22	9.896	0.1	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	Ki	=	0.06	nM	10.22	Binding affinity for HIV-1 protease	8863807
Human immunodeficiency virus type 1 protease	Ki	=	0.066	nM	10.18	Inhibition of HIV-1 protease	9925730
Human immunodeficiency virus type 1 protease	Ki	=	0.066	nM	10.18	Inhibitory activity against HIV-1 protease	8863807
Human immunodeficiency virus type 1 protease	Ki	=	0.066	nM	10.18	Inhibitory activity against HIV protease	9632373
Human immunodeficiency virus type 1 protease	Ki	=	1.9	nM	8.72	Inhibitory activity against HIV-1 protease	8863807

PubMed	DOI	Target Context	# Activities
8863807	10.1021/jm9602773	Human immunodeficiency virus type 1 protease	3
8863807	10.1021/jm9602773	Human immunodeficiency virus 1	2
9925730	10.1021/jm980369n	Human immunodeficiency virus type 1 protease	1
8863807	10.1021/jm9602773	No relevant target	1
9632373	10.1021/jm980103g	Human immunodeficiency virus type 1 protease	1
9632373	10.1021/jm980103g	MT2	1

Data from ChEMBL 36 via Core Engine