Compound Detail

CHEMBL5176134

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COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5176134
Phase	Preclinical
Structure Type	MOL
InChI Key	FMRGAIDONMILDD-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

4.24

ALogP

HBA

HBD

65.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.43

EC50 1 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA gyrase CHEMBL3038482	IC50	6.43	6.43	370.0	1
DNA gyrase CHEMBL2094139	IC50	5.27	5.27	5400.0	1
Topoisomerase IV CHEMBL3038508	IC50	5.12	5.12	7640.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	EC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA gyrase	IC50	=	370.0	nM	6.43	Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 ...	34906671
DNA gyrase	IC50	=	5400.0	nM	5.27	Inhibition of Escherichia coli DNA gyrase by fluorescence based microtiter plate...	34906671
Topoisomerase IV	IC50	=	7640.0	nM	5.12	Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as su...	34906671
Voltage-gated inwardly rectifying potassium channel KCNH2	EC50	=	17000.0	nM	4.77	Inhibition of hERG by fluorescence polarization assay	34906671

PubMed	DOI	Target Context	# Activities
34906671	10.1016/j.bmcl.2021.128499	Staphylococcus aureus	4
34906671	10.1016/j.bmcl.2021.128499	DNA gyrase	2
34906671	10.1016/j.bmcl.2021.128499	Voltage-gated inwardly rectifying potassium channel KCNH2	1
34906671	10.1016/j.bmcl.2021.128499	Topoisomerase IV	1

Data from ChEMBL 36 via Core Engine