Compound Detail

CHEMBL4444989

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O=C(O)CCCn1[se]c2ccccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4444989
Phase	Preclinical
Structure Type	MOL
InChI Key	HOQAETKABKGWPJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.2

MW (Da)

First in Class Prodrug

Molecular Formula	C11H11NO3Se
MW	284.17

IC50 4 meas. best 5.17

Ki 1 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.09	6.09	806.0	1
Botulinum neurotoxin type A CHEMBL5192	IC50	5.17	5.17	6780.0	1
Urease subunit alpha/Urease subunit beta CHEMBL3885651	IC50	4.43	4.22	37000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	806.0	nM	6.09	Steady state inhibition of Sporosarcina pasteurii CCM 2056 urease using urea as ...	27524377
Botulinum neurotoxin type A	IC50	=	6780.0	nM	5.17	Inhibition of Clostridium botulinum BoNT/A light chain	35914651
Urease subunit alpha/Urease subunit beta	IC50	=	37000.0	nM	4.43	Inhibition of recombinant Helicobacter pylori urease expressed in Escherichia co...	27524377
Urease subunit alpha/Urease subunit beta	IC50	=	98000.0	nM	4.01	Inhibition of urease in Helicobacter pylori J99 in Brucella broth using urea as ...	27524377

PubMed	DOI	Target Context	# Activities
27524377	10.1021/acs.jmedchem.6b00986	Urease subunit alpha/Urease subunit beta	4
27524377	10.1021/acs.jmedchem.6b00986	Unchecked	3
35914651	10.1016/j.bmcl.2022.128913	Botulinum neurotoxin type A	1

Data from ChEMBL 36 via Core Engine