Compound Detail

CHEMBL388901

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CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL388901
Phase	Preclinical
Structure Type	MOL
InChI Key	CZPLKLADANMGQQ-JUZBSFEJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

656.8

MW (Da)

3.58

ALogP

HBA

HBD

154.1

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.01

EC50 1 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	Ki	9.01	9.01	1.0	1
Unchecked CHEMBL612545	Ki	8.78	7.59	1.7	3
Human immunodeficiency virus 1 CHEMBL378	EC50	6.21	6.21	620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	Ki	=	0.98	nM	9.01	Inhibition of Wild type HIV1 Protease by FRET based assay	17696512
Unchecked	Ki	=	1.67	nM	8.78	Inhibition of HIV1 Protease M2 variant by FRET based assay	17696512
Unchecked	Ki	=	82.3	nM	7.08	Inhibition of HIV1 Protease M1 variant by FRET based assay	17696512
Unchecked	Ki	=	122.0	nM	6.91	Inhibition of HIV1 Protease M3 variant by FRET based assay	17696512
Human immunodeficiency virus 1	EC50	=	620.0	nM	6.21	Antiviral activity against HIV1 infected MT4 cells by MTT method	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