Compound Detail

CHEMBL5074774

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COc1cccc(-n2[se]c3ccccc3c2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5074774
Phase	Preclinical
Structure Type	MOL
InChI Key	KBYCKXXXKHZZIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.2

MW (Da)

First in Class Prodrug

Molecular Formula	C14H11NO2Se
MW	304.21

IC50 2 meas. best 7.94

EC50 1 meas. best 4.82

Ki 1 meas. best 8.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.97	8.97	1.1	1
Unchecked CHEMBL612545	IC50	7.94	7.94	11.5	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	5.39	5.39	4080.0	1
SARS-CoV-2 CHEMBL4303835	EC50	4.82	4.82	15100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.07	nM	8.97	Inhibition of Sporosarcina pasteurii Urease assessed as inhibition constant meas...	36661843
Unchecked	IC50	=	11.5	nM	7.94	Inhibition of Proteus mirabilis PCM 543 Urease in PBS buffer measured for 1.5 hr...	36661843
Replicase polyprotein 1ab	IC50	=	4080.0	nM	5.39	Inhibition of GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli ...	37244162
SARS-CoV-2	EC50	=	15100.0	nM	4.82	Antiviral activity against SARS-CoV-2 USA_WA1/2020 infected in African green mon...	34570513

PubMed	DOI	Target Context	# Activities
36661843	10.1021/acs.jmedchem.2c01799	Unchecked	4
38631262	10.1016/j.ejmech.2024.116404	ADMET	2
34570513	10.1021/acs.jmedchem.1c00566	Unchecked	1
34570513	10.1021/acs.jmedchem.1c00566	SARS-CoV-2	1
37244162	10.1016/j.ejmech.2023.115491	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine