Compound Detail

CHEMBL222840

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O=C(Oc1cncc(Cl)c1)c1ccco1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL222840
Phase	Preclinical
Structure Type	MOL
InChI Key	DWJOEJDGHVXXEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

223.6

MW (Da)

2.55

ALogP

HBA

HBD

52.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1a CHEMBL3927	IC50	7.22	7.22	60.0	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.22	7.22	60.0	1
Unchecked CHEMBL612545	IC50	6.47	6.47	338.0	1

Parameter	Value	Units	Species
T1/2	3.333e-07	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1a	IC50	=	60.0	nM	7.22	Inhibition of SARS coronavirus 3C-like protease	17381079
Replicase polyprotein 1ab	IC50	=	60.0	nM	7.22	Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay	26878082
Unchecked	IC50	=	338.0	nM	6.47	Inhibition of hepatitis A virus 3C proteinase by microplate assay	18407505

PubMed	DOI	Target Context	# Activities
18407505	10.1016/j.bmc.2008.03.059	Unchecked	7
17381079	10.1021/jm061425k	Replicase polyprotein 1a	2
18407505	10.1016/j.bmc.2008.03.059	No relevant target	1
19464175	10.1016/j.bmcl.2009.04.114	Genome polyprotein	1
26878082	10.1021/acs.jmedchem.5b01461	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine