Compound Detail

CHEMBL245003

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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(c2ccc(F)c(F)c2)C(=O)O1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL245003
Phase	Preclinical
Structure Type	MOL
InChI Key	JPSCLCKRSRMCFP-PKAIDYEGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.7

MW (Da)

3.66

ALogP

HBA

HBD

137.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.67

EC50 1 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	Ki	8.67	8.67	2.1	1
Unchecked CHEMBL612545	Ki	8.41	7.2467	3.9	3
Human immunodeficiency virus 1 CHEMBL378	EC50	6.44	6.44	360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	Ki	=	2.13	nM	8.67	Inhibition of Wild type HIV1 Protease by FRET based assay	17696512
Unchecked	Ki	=	3.9	nM	8.41	Inhibition of HIV1 Protease M2 variant by FRET based assay	17696512
Unchecked	Ki	=	168.0	nM	6.78	Inhibition of HIV1 Protease M1 variant by FRET based assay	17696512
Unchecked	Ki	=	282.0	nM	6.55	Inhibition of HIV1 Protease M3 variant by FRET based assay	17696512
Human immunodeficiency virus 1	EC50	=	360.0	nM	6.44	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