Compound Detail

CHEMBL367646

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1NCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL367646
Phase	Preclinical
Structure Type	MOL
InChI Key	UVKXTQRJKHBAMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.3

MW (Da)

3.21

ALogP

HBA

HBD

66.0

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.1

EC50 6 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis B virus CHEMBL613497	EC50	7.1	6.45	80.0	2
Hepatitis B virus CHEMBL613497	IC50	7.1	7.1	80.0	2
Human alphaherpesvirus 2 CHEMBL370	EC50	6.8	6.8	160.0	1
human papillomavirus 11 CHEMBL613717	IC50	6.7	6.7	200.0	1
Human alphaherpesvirus 1 CHEMBL377	EC50	6.54	6.54	290.0	1
Human alphaherpesvirus 1 CHEMBL377	IC50	6.54	6.54	290.0	1
Hepatitis C virus CHEMBL379	EC50	6.0	6.0	1000.0	1
Hepatitis C virus CHEMBL379	IC50	6.0	6.0	1000.0	1
Human immunodeficiency virus CHEMBL613758	IC50	5.4	5.4	4000.0	1
Human gammaherpesvirus 4 CHEMBL613124	EC50	4.96	4.96	11000.0	1
Human gammaherpesvirus 4 CHEMBL613124	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis B virus	EC50	=	80.0	nM	7.1	Antiviral activity against Hepatitis B virus	24549242
Hepatitis B virus	IC50	=	80.0	nM	7.1	Inhibition of HBV promoter in human HepG2(2.2.15) cells by luciferase reporter g...	17488817
Hepatitis B virus	IC50	=	80.0	nM	7.1	Antiviral activity against HBV assessed as inhibition of viral replication	17488817
Human alphaherpesvirus 2	EC50	=	160.0	nM	6.8	Effective concentration to inhibit 50% of herpes simplex virus type 2 replicatio...	15658867
human papillomavirus 11	IC50	=	200.0	nM	6.7	Antiviral activity against human papilloma virus 11	17488817
Human alphaherpesvirus 1	EC50	=	290.0	nM	6.54	Effective concentration to inhibit 50% of herpes simplex virus type 1 replicatio...	15658867
Human alphaherpesvirus 1	IC50	=	290.0	nM	6.54	Antiviral activity against HSV1	17488817
Hepatitis C virus	EC50	=	1000.0	nM	6.0	Effective concentration to inhibit 50% of hepatitis C virus replication in a cel...	15658867
Hepatitis C virus	IC50	=	1000.0	nM	6.0	Antiviral activity against hepatitis C virus	17488817
Hepatitis B virus	EC50	=	1600.0	nM	5.8	Effective concentration to inhibit 50% of hepatitis B virus replication in a cel...	15658867
Human immunodeficiency virus	IC50	=	4000.0	nM	5.4	Antiviral activity against HIV	17488817
Human gammaherpesvirus 4	EC50	=	11000.0	nM	4.96	Effective concentration to inhibit 50% of epstein Barr virus replication in a ce...	15658867
Human gammaherpesvirus 4	IC50	=	11000.0	nM	4.96	Antiviral activity against Epstein-Barr virus	17488817

PubMed	DOI	Target Context	# Activities
17488817	10.1073/pnas.0609883104	Hepatitis B virus	3
15658867	10.1021/jm034265a	Hepatitis C virus	2
15658867	10.1021/jm034265a	Unchecked	2
15658867	10.1021/jm034265a	Hepatitis B virus	1
15658867	10.1021/jm034265a	CCRF-CEM	1
15658867	10.1021/jm034265a	Human alphaherpesvirus 1	1
15658867	10.1021/jm034265a	Human alphaherpesvirus 2	1
15658867	10.1021/jm034265a	Human gammaherpesvirus 4	1
15658867	10.1021/jm034265a	MT2	1
17488817	10.1073/pnas.0609883104	Hepatitis C virus	1
17488817	10.1073/pnas.0609883104	Human immunodeficiency virus	1
17488817	10.1073/pnas.0609883104	Human alphaherpesvirus 1	1
17488817	10.1073/pnas.0609883104	Human gammaherpesvirus 4	1
17488817	10.1073/pnas.0609883104	human papillomavirus 11	1
24549242	10.1016/j.ejmech.2014.01.046	Hepatitis B virus	1

Data from ChEMBL 36 via Core Engine