Compound Detail

CHEMBL5631918

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CCCCCCCCCCCCCCCCSSCCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O.N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5631918
Phase	Preclinical
Structure Type	MOL
InChI Key	HYVXMLDNSGMPHY-SNYZSRNZSA-N
Parent Compound	CHEMBL6068629
Active Moiety	CHEMBL6068629

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

623.9

MW (Da)

7.01

ALogP

HBA

HBD

136.9

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human adenovirus 5 CHEMBL612237	IC50	6.87	6.87	134.0	1
Vaccinia virus CHEMBL613493	IC50	6.52	6.15	304.0	2

Parameter	Value	Units	Species
T1/2	4.375	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human adenovirus 5	IC50	=	134.0	nM	6.87	Antiviral activity against AdV5 infected in A549 cells assessed as reduction in ...	37390509
Vaccinia virus	IC50	=	304.0	nM	6.52	Antiviral activity against VACV infected in Vero cells assessed as reduction in ...	37390509
Vaccinia virus	IC50	=	1648.0	nM	5.78	Antiviral activity against VACV infected in A549 cells assessed as reduction in ...	37390509

PubMed	DOI	Target Context	# Activities
37390509	10.1016/j.ejmech.2023.115601	ADMET	7
37390509	10.1016/j.ejmech.2023.115601	Vaccinia virus	2
37390509	10.1016/j.ejmech.2023.115601	Human adenovirus 5	2
37390509	10.1016/j.ejmech.2023.115601	A549	1
37390509	10.1016/j.ejmech.2023.115601	Lipid bilayer	1

Data from ChEMBL 36 via Core Engine