Compound Detail

CHEMBL245221

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CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)N1CCCNC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL245221
Phase	Preclinical
Structure Type	MOL
InChI Key	YTEURAFEAFHROU-FLIXOAOSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

655.8

MW (Da)

3.66

ALogP

HBA

HBD

140.3

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.69

EC50 1 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	Ki	8.69	8.69	2.0	1
Unchecked CHEMBL612545	Ki	7.86	7.1167	13.9	3
Human immunodeficiency virus 1 CHEMBL378	EC50	5.92	5.92	1210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	Ki	=	2.04	nM	8.69	Inhibition of Wild type HIV1 Protease by FRET based assay	17696512
Unchecked	Ki	=	13.9	nM	7.86	Inhibition of HIV1 Protease M2 variant by FRET based assay	17696512
Unchecked	Ki	=	175.0	nM	6.76	Inhibition of HIV1 Protease M1 variant by FRET based assay	17696512
Unchecked	Ki	=	185.0	nM	6.73	Inhibition of HIV1 Protease M3 variant by FRET based assay	17696512
Human immunodeficiency virus 1	EC50	=	1210.0	nM	5.92	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