Compound Detail

CHEMBL395064

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COC(=O)N[C@H](C(=O)NN(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL395064
Phase	Preclinical
Structure Type	MOL
InChI Key	HURZZMNNKMZLQC-YIPNQBBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

611.7

MW (Da)

2.86

ALogP

HBA

HBD

149.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	Ki	8.15	8.15	7.0	1
Unchecked CHEMBL612545	Ki	7.41	6.77	39.2	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	Ki	=	7.0	nM	8.15	Inhibition of Wild type HIV1 Protease by FRET based assay	17696512
Unchecked	Ki	=	39.2	nM	7.41	Inhibition of HIV1 Protease M2 variant by FRET based assay	17696512
Unchecked	Ki	=	231.0	nM	6.64	Inhibition of HIV1 Protease M1 variant by FRET based assay	17696512
Unchecked	Ki	=	549.0	nM	6.26	Inhibition of HIV1 Protease M3 variant by FRET based assay	17696512

PubMed	DOI	Target Context	# Activities
17696512	10.1021/jm070284z	Unchecked	3
17696512	10.1021/jm070284z	Protease	1
17696512	10.1021/jm070284z	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine