Compound Detail

CHEMBL5193976

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O=c1c2ccccc2[se]n1-c1cc(Cl)ccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5193976
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXWUQYDBHXZGPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.6

MW (Da)

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Molecular Formula	C13H7ClFNOSe
MW	326.62

IC50 4 meas. best 7.93

Ki 1 meas. best 10.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.89	10.89	0.0	1
Unchecked CHEMBL612545	IC50	7.93	7.93	11.8	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.82	7.1067	15.2	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.013	nM	10.89	Competitive inhibition of Sporosarcina pasteurii Urease assessed as inhibition c...	36661843
Unchecked	IC50	=	11.8	nM	7.93	Inhibition of Proteus mirabilis PCM 543 Urease in PBS buffer measured for 1.5 hr...	36661843
Replicase polyprotein 1ab	IC50	=	15.24	nM	7.82	Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) ...	35620927
Replicase polyprotein 1ab	IC50	=	15.24	nM	7.82	Inhibition of SARS-CoV-2 Main protease	36169610
Replicase polyprotein 1ab	IC50	=	2067.0	nM	5.68	Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21...	35620927

PubMed	DOI	Target Context	# Activities
36661843	10.1021/acs.jmedchem.2c01799	Unchecked	4
35620927	10.1021/acs.jmedchem.2c00303	Replicase polyprotein 1ab	2
36169610	10.1021/acs.jmedchem.2c01005	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine