Compound Detail

CHEMBL1812224

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CCCCCCCCCCCCCCCCCCOCCOP(=O)([O-])CO[C@@H](COC)Cn1cnc2c(N)ncnc21.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1812224
Phase	Preclinical
Structure Type	MOL
InChI Key	MTWFFDOATJSSCF-HZPIKELBSA-M
Parent Compound	CHEMBL1852758
Active Moiety	CHEMBL1852758

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.8

MW (Da)

6.88

ALogP

HBA

HBD

143.8

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	EC50	5.33	5.3	4650.0	2
Human immunodeficiency virus 1 CHEMBL378	EC50	5.32	5.32	4800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	EC50	=	4650.0	nM	5.33	Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-7...	21719300
Human immunodeficiency virus 1	EC50	=	4800.0	nM	5.32	Antiviral activity against HIV-1 LAI infected in human MT2 cells assessed as p24...	21719300
Hepatitis C virus	EC50	=	5330.0	nM	5.27	Antiviral activity against HCV JFH-1 infected in human Huh-7.5.1 cells after 48 ...	21719300

PubMed	DOI	Target Context	# Activities
21719300	10.1016/j.bmc.2011.06.009	Unchecked	3
21719300	10.1016/j.bmc.2011.06.009	Hepatitis C virus	2
21719300	10.1016/j.bmc.2011.06.009	ADMET	1
21719300	10.1016/j.bmc.2011.06.009	Human immunodeficiency virus 1	1
21719300	10.1016/j.bmc.2011.06.009	MT2	1

Data from ChEMBL 36 via Core Engine