Compound Detail

CHEMBL491197

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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(CCC(=O)N5CCC[C@H]5C(=O)OCc5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL491197
Phase	Preclinical
Structure Type	MOL
InChI Key	VHNVGTAEVZVEBW-BWSYPHJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

651.6

MW (Da)

3.70

ALogP

HBA

HBD

155.5

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	6.16	6.16	700.0	1
Human immunodeficiency virus 2 CHEMBL380	EC50	5.96	5.32	1100.0	2

Parameter	Value	Units	Species
T1/2	6.1	hr	-
T1/2	0.4	hr	Homo sapiens
t1/2	-	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	700.0	nM	6.16	Antiviral activity against HIV1 in human CEM cells	18826203
Human immunodeficiency virus 2	EC50	=	1100.0	nM	5.96	Antiviral activity against HIV2 ROD in human CEM cells	18826203
Human immunodeficiency virus 2	EC50	=	21000.0	nM	4.68	Antiviral activity against HIV2 ROD in thymidine kinase deficient human CEM cell...	18826203

PubMed	DOI	Target Context	# Activities
18826203	10.1021/jm800815b	CCRF-CEM	2
18826203	10.1021/jm800815b	Human immunodeficiency virus 2	2
18826203	10.1021/jm800815b	No relevant target	1
18826203	10.1021/jm800815b	Human immunodeficiency virus 1	1
18826203	10.1021/jm800815b	Serum	1

Data from ChEMBL 36 via Core Engine