Compound Detail

CHEMBL195453

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Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL195453
Phase	Preclinical
Structure Type	MOL
InChI Key	ADFGJCKLRVQNKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.9

MW (Da)

3.11

ALogP

HBA

HBD

71.3

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HFF CHEMBL614071	IC50	7.05	6.635	90.0	2
DNA polymerase catalytic subunit CHEMBL3414	IC50	6.4	6.4	400.0	1
Unchecked CHEMBL612545	IC50	6.4	6.4	400.0	1
DNA polymerase catalytic subunit CHEMBL4859	IC50	6.34	6.34	460.0	1
DNA polymerase catalytic subunit CHEMBL1872	IC50	6.3	6.3	500.0	1
Human betaherpesvirus 5 CHEMBL371	IC50	6.22	6.22	600.0	1
Vero CHEMBL391	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HFF	IC50	=	90.0	nM	7.05	Antiviral activity against Varicella-Zoster virus (Webster strain) grown on huma...	16134946
DNA polymerase catalytic subunit	IC50	=	400.0	nM	6.4	Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solutio...	16134946
Unchecked	IC50	=	400.0	nM	6.4	Inhibition of HCMV recombinant DNA polymerase expressed in baculovirus infected ...	20167488
DNA polymerase catalytic subunit	IC50	=	460.0	nM	6.34	Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a soluti...	16134946
DNA polymerase catalytic subunit	IC50	=	500.0	nM	6.3	Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a s...	16134946
HFF	IC50	=	600.0	nM	6.22	Antiviral activity against human cytomegalovirus (Davis strain) grown on human f...	16134946
Human betaherpesvirus 5	IC50	=	600.0	nM	6.22	Antiviral activity against Human cytomegalovirus infected in HFF cells by plaque...	20167488
Vero	IC50	=	3000.0	nM	5.52	Antiviral activity against herpes simplex virus type 1 (KOS strain) grown on hum...	16134946

PubMed	DOI	Target Context	# Activities
16134946	10.1021/jm050162b	DNA polymerase catalytic subunit	4
16134946	10.1021/jm050162b	HFF	3
16134946	10.1021/jm050162b	Vero	2
16134946	10.1021/jm050162b	DNA polymerase alpha catalytic subunit	1
16134946	10.1021/jm050162b	DNA polymerase subunit gamma-1	1
20167488	10.1016/j.bmcl.2010.01.094	Unchecked	1
20167488	10.1016/j.bmcl.2010.01.094	Human betaherpesvirus 5	1

Data from ChEMBL 36 via Core Engine