Compound Detail

CHEMBL343403

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Nc1ncnc2c1ncn2CCOCP(=O)(OCCSC(=O)c1ccccc1)OCCSC(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL343403
Phase	Preclinical
Structure Type	MOL
InChI Key	GBUKROKKIFVEFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

601.6

MW (Da)

4.76

ALogP

HBA

HBD

148.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CEM-SS CHEMBL614548	EC50	7.3	7.3	50.0	1
MT4 CHEMBL388	EC50	6.39	6.39	410.0	1
Vero CHEMBL391	EC50	5.59	5.565	2560.0	2
MRC5 CHEMBL614181	EC50	5.46	5.39	3480.0	2

Parameter	Value	Units	Species
T1/2	-	hr	-
T1/2	25.7	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CEM-SS	EC50	=	50.0	nM	7.3	Compound was tested for antiviral activity against the CEM-SS cell lines infecte...	8960556
MT4	EC50	=	410.0	nM	6.39	Compound was tested for antiviral activity against the MT-4 cell lines infected ...	8960556
Vero	EC50	=	2560.0	nM	5.59	Compound was tested for antiviral activity against the Vero cells infected with ...	8960556
Vero	EC50	=	2890.0	nM	5.54	Compound was tested for antiviral activity against the Vero cells infected with ...	8960556
MRC5	EC50	=	3480.0	nM	5.46	Compound was tested for antiviral activity against the MRC-5 cells infected with...	8960556
MRC5	EC50	=	4750.0	nM	5.32	Compound was tested for antiviral activity against the MRC-5 cells infected with...	8960556

PubMed	DOI	Target Context	# Activities
8960556	10.1021/jm960289o	ADMET	4
8960556	10.1021/jm960289o	Vero	3
8960556	10.1021/jm960289o	MRC5	3
8960556	10.1021/jm960289o	MT4	2
8960556	10.1021/jm960289o	CEM-SS	2
8960556	10.1021/jm960289o	Homo sapiens	2
8960556	10.1021/jm960289o	No relevant target	1

Data from ChEMBL 36 via Core Engine