Compound Detail

CHEMBL487851

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CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)c2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487851
Phase	Preclinical
Structure Type	MOL
InChI Key	OWUDSPGWMNOZFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

2.55

ALogP

HBA

HBD

109.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.05

Ki 2 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA gyrase CHEMBL3038482	Ki	8.1	8.1	8.0	1
Unchecked CHEMBL612545	IC50	8.05	6.755	9.0	2
Unchecked CHEMBL612545	Ki	7.46	7.46	35.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA gyrase	Ki	=	8.0	nM	8.1	Inhibition of Staphylococcus aureus DNA gyrase	18690678
Unchecked	IC50	=	9.0	nM	8.05	Inhibition of Escherichia coli GyrB ATPase activity assessed as inorganic phosph...	19095445
Unchecked	Ki	=	35.0	nM	7.46	Inhibition of Escherichia coli topoisomerase 4	18690678
Unchecked	IC50	=	3500.0	nM	5.46	Inhibition of Escherichia coli DNA topoisomerase 4 subunit B ParE assessed as in...	19095445

PubMed	DOI	Target Context	# Activities
18690678	10.1021/jm800318d	Staphylococcus aureus	2
18690678	10.1021/jm800318d	Unchecked	2
19095445	10.1016/j.bmcl.2008.11.102	Unchecked	2
18690678	10.1021/jm800318d	Haemophilus influenzae	1
18690678	10.1021/jm800318d	Streptococcus pneumoniae	1
18690678	10.1021/jm800318d	DNA gyrase	1
19095445	10.1016/j.bmcl.2008.11.102	Enterococcus faecalis	1
19095445	10.1016/j.bmcl.2008.11.102	Staphylococcus aureus	1
19095445	10.1016/j.bmcl.2008.11.102	Escherichia coli	1

Data from ChEMBL 36 via Core Engine