Compound Detail

CHEMBL440033

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Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)sc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL440033
Phase	Preclinical
Structure Type	MOL
InChI Key	WRWZKICFIPWGNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

431.9

MW (Da)

3.02

ALogP

HBA

HBD

63.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H22ClN3O3S
MW	431.95
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.84

Activity Summary

IC50 17 meas. best 6.11

EC50 1 meas. best 5.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA polymerase catalytic subunit CHEMBL4859	IC50	6.11	6.11	770.0	1
HFF CHEMBL614071	IC50	6.11	5.81	770.0	4
Vero CHEMBL391	IC50	6.1	5.6288	800.0	8
DNA polymerase catalytic subunit CHEMBL3414	IC50	5.96	5.96	1100.0	1
DNA polymerase catalytic subunit CHEMBL1872	IC50	5.92	5.92	1200.0	1
Human betaherpesvirus 5 CHEMBL371	EC50	5.46	5.46	3500.0	1
Unchecked CHEMBL612545	IC50	5.3	5.3	5000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.03	5.03	9400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA polymerase catalytic subunit	IC50	=	770.0	nM	6.11	Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a soluti...	16134946
HFF	IC50	=	770.0	nM	6.11	Antiviral activity against Varicella-Zoster virus (Webster strain) grown on huma...	16134946
Vero	IC50	=	800.0	nM	6.1	Antiviral activity against herpes simplex virus type 1 KOS (PAAr5) plaque formin...	16134946
Vero	IC50	=	800.0	nM	6.1	Antiviral activity against herpes simplex virus type 2 (WT) plaque forming unit ...	16134946
HFF	IC50	=	800.0	nM	6.1	Antiviral activity against human cytomegalovirus (Davis strain) grown on human f...	16134946
DNA polymerase catalytic subunit	IC50	=	1100.0	nM	5.96	Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solutio...	16134946
DNA polymerase catalytic subunit	IC50	=	1200.0	nM	5.92	Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a s...	16134946
HFF	IC50	=	1500.0	nM	5.82	Antiviral activity against human cytomegalovirus Ad169 (WT) plaque forming unit ...	16134946
Vero	IC50	=	2100.0	nM	5.68	Antiviral activity against herpes simplex virus type 1 KOS (AraAr13) plaque form...	16134946
Vero	IC50	=	2500.0	nM	5.6	Antiviral activity against herpes simplex virus type 1 KOS (PFAr2) plaque formin...	16134946
Vero	IC50	=	2500.0	nM	5.6	Antiviral activity against herpes simplex virus type 1 Patton(BWr) plaque formin...	16134946
Human betaherpesvirus 5	EC50	=	3500.0	nM	5.46	Antiviral activity against HCMV US3-6-EGFP-HCMV-AD169 infected in MRC5 cells ass...	37037115
Vero	IC50	=	3700.0	nM	5.43	Antiviral activity against herpes simplex virus type 1 (KOS strain) grown on hum...	16134946
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of HCMV DNA polymerase incubated for 10 mins in presence of dNTP by f...	37037115
Vero	IC50	=	5400.0	nM	5.27	Antiviral activity against herpes simplex virus type 1 Patton (WT) plaque formin...	16134946
Vero	IC50	=	5600.0	nM	5.25	Antiviral activity against herpes simplex virus type 1 KOS (WT) plaque forming u...	16134946
HFF	IC50	=	6200.0	nM	5.21	Antiviral activity against human cytomegalovirus Ad169 (V823A) plaque forming un...	16134946
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	9400.0	nM	5.03	Inhibition of hERG expressed in CHO cells by automated patch clamp method	37037115

Literature References

PubMed	DOI	Target Context	# Activities
16134946	10.1021/jm050162b	Vero	11
16134946	10.1021/jm050162b	HFF	5
16134946	10.1021/jm050162b	DNA polymerase catalytic subunit	4
37037115	10.1016/j.bmc.2023.117276	MRC5	2
37037115	10.1016/j.bmc.2023.117276	ADMET	2
16134946	10.1021/jm050162b	DNA polymerase alpha catalytic subunit	1
16134946	10.1021/jm050162b	DNA polymerase delta catalytic subunit	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