Compound Detail

CHEMBL146647

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CC(=O)SCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCSC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL146647
Phase	Preclinical
Structure Type	MOL
InChI Key	JSPXRSZVONDYOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.5

MW (Da)

2.17

ALogP

HBA

HBD

148.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CEM-SS CHEMBL614548	EC50	7.0	7.0	100.0	1
MT4 CHEMBL388	EC50	5.96	5.96	1100.0	1
MRC5 CHEMBL614181	EC50	5.05	4.975	8900.0	2
Vero CHEMBL391	EC50	4.99	4.92	10200.0	2

Parameter	Value	Units	Species
T1/2	2.0	hr	-
T1/2	3.7	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CEM-SS	EC50	=	100.0	nM	7.0	Compound was tested for antiviral activity against the CEM-SS cell lines infecte...	8960556
MT4	EC50	=	1100.0	nM	5.96	Compound was tested for antiviral activity against the MT-4 cell lines infected ...	8960556
MRC5	EC50	=	8900.0	nM	5.05	Compound was tested for antiviral activity against the MRC-5 cells infected with...	8960556
Vero	EC50	=	10200.0	nM	4.99	Compound was tested for antiviral activity against the Vero cells infected with ...	8960556
MRC5	EC50	=	12600.0	nM	4.9	Compound was tested for antiviral activity against the MRC-5 cells infected with...	8960556
Vero	EC50	=	14200.0	nM	4.85	Compound was tested for antiviral activity against the Vero 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