Compound Detail

CHEMBL432614

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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(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	CHEMBL432614
Phase	Preclinical
Structure Type	MOL
InChI Key	MJOXWVYKMFPFPL-OGRHDZSBSA-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 3 meas. best 9.22

IC50 1 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	9.22	9.22	0.6	3
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	8.05	8.05	9.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	Ki	=	0.6	nM	9.22	In vitro binding affinity against HIV protease was measured	2002464
Human immunodeficiency virus type 1 protease	Ki	=	0.6	nM	9.22	Binding activity against HIV-1 Protease	1956054
Human immunodeficiency virus type 1 protease	Ki	=	0.6	nM	9.22	The compound was tested for binding activity against HIV-1 Protease	1956054
Human immunodeficiency virus type 1 protease	IC50	=	9.0	nM	8.05	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	2
1956054	10.1021/jm00115a028	Human immunodeficiency virus type 1 protease	2

Data from ChEMBL 36 via Core Engine