Compound Detail

CHEMBL388680

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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(c2ccccc2)C(=O)O1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL388680
Phase	Preclinical
Structure Type	MOL
InChI Key	XESKRTWBOYRKRZ-QDNWXXHKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

614.7

MW (Da)

3.38

ALogP

HBA

HBD

137.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.07

EC50 1 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	Ki	9.07	9.07	0.8	1
Unchecked CHEMBL612545	Ki	8.51	7.5833	3.1	3
Human immunodeficiency virus 1 CHEMBL378	EC50	6.1	6.1	790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	Ki	=	0.85	nM	9.07	Inhibition of Wild type HIV1 Protease by FRET based assay	17696512
Unchecked	Ki	=	3.1	nM	8.51	Inhibition of HIV1 Protease M2 variant by FRET based assay	17696512
Unchecked	Ki	=	51.2	nM	7.29	Inhibition of HIV1 Protease M1 variant by FRET based assay	17696512
Unchecked	Ki	=	112.0	nM	6.95	Inhibition of HIV1 Protease M3 variant by FRET based assay	17696512
Human immunodeficiency virus 1	EC50	=	790.0	nM	6.1	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