Compound Detail

CHEMBL1097364

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O=C(NCc1ccc(Cl)cc1)c1cn2c(CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1097364
Phase	Preclinical
Structure Type	MOL
InChI Key	IURWLZDQYCTDEM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.0

MW (Da)

2.84

ALogP

HBA

HBD

83.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.4

EC50 1 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human betaherpesvirus 5 CHEMBL371	IC50	7.4	7.4	40.0	2
Human alphaherpesvirus 3 CHEMBL613132	IC50	7.3	7.3	50.0	1
Unchecked CHEMBL612545	IC50	7.16	6.65	70.0	4
Human alphaherpesvirus 1 CHEMBL377	IC50	6.92	6.51	120.0	2
Human betaherpesvirus 5 CHEMBL371	EC50	6.09	6.09	820.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.68	5.68	2100.0	1

Parameter	Value	Units	Species
CL	41.67	mL.min-1.kg-1	Rattus norvegicus
F	66.0	%	Rattus norvegicus
T1/2	0.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human betaherpesvirus 5	IC50	=	40.0	nM	7.4	Antiviral activity against Human cytomegalovirus infected in HFF cells by plaque...	20167488
Human betaherpesvirus 5	IC50	=	40.0	nM	7.4	Antiviral activity against HCMV Davis infected in HFF cells assessed as reductio...	20403696
Human alphaherpesvirus 3	IC50	=	50.0	nM	7.3	Antiviral activity against VZV Webster infected in HFF cells assessed as reducti...	20403696
Unchecked	IC50	=	70.0	nM	7.16	Inhibition of VZV KOS DNA polymerase infected in HFF cells	20403696
Human alphaherpesvirus 1	IC50	=	120.0	nM	6.92	Inhibition of HSV1 KOS DNA polymerase infected in african green monkey Vero cell...	20403696
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of HCMV DNA polymerase incubated for 10 mins in presence of dNTP by f...	37037115
Unchecked	IC50	=	350.0	nM	6.46	Inhibition of HCMV recombinant DNA polymerase expressed in baculovirus infected ...	20167488
Unchecked	IC50	=	350.0	nM	6.46	Inhibition of HCMV DNA polymerase infected in HFF cells	20403696
Human alphaherpesvirus 1	IC50	=	800.0	nM	6.1	Antiviral activity against HSV1 KOS infected in african green monkey Vero cells ...	20403696
Human betaherpesvirus 5	EC50	=	820.0	nM	6.09	Antiviral activity against HCMV US3-6-EGFP-HCMV-AD169 infected in MRC5 cells ass...	37037115
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2100.0	nM	5.68	Inhibition of hERG expressed in CHO cells by automated patch clamp method	37037115

PubMed	DOI	Target Context	# Activities
20403696	10.1016/j.bmcl.2010.03.115	Rattus norvegicus	4
20403696	10.1016/j.bmcl.2010.03.115	Unchecked	2
20403696	10.1016/j.bmcl.2010.03.115	Human alphaherpesvirus 1	2
37037115	10.1016/j.bmc.2023.117276	MRC5	2
37037115	10.1016/j.bmc.2023.117276	ADMET	2
20167488	10.1016/j.bmcl.2010.01.094	Unchecked	1
20167488	10.1016/j.bmcl.2010.01.094	Human betaherpesvirus 5	1
20167488	10.1016/j.bmcl.2010.01.094	No relevant target	1
20403696	10.1016/j.bmcl.2010.03.115	Human betaherpesvirus 5	1
20403696	10.1016/j.bmcl.2010.03.115	No relevant target	1
20403696	10.1016/j.bmcl.2010.03.115	Human alphaherpesvirus 3	1
20403696	10.1016/j.bmcl.2010.03.115	DNA polymerase alpha catalytic subunit	1
20403696	10.1016/j.bmcl.2010.03.115	HFF	1
37037115	10.1016/j.bmc.2023.117276	Voltage-gated inwardly rectifying potassium channel KCNH2	1
37037115	10.1016/j.bmc.2023.117276	Human betaherpesvirus 5	1
37037115	10.1016/j.bmc.2023.117276	Unchecked	1

Data from ChEMBL 36 via Core Engine