Compound Detail

CHEMBL4873479

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COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)c(F)c4)CC3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4873479
Phase	Preclinical
Structure Type	MOL
InChI Key	RDTDFCZCBIXFEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.4

MW (Da)

4.48

ALogP

HBA

HBD

50.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA gyrase CHEMBL3038482	IC50	8.4	7.9533	4.0	3
Unchecked CHEMBL612545	IC50	7.48	7.48	33.0	2
Topoisomerase IV CHEMBL3038508	IC50	7.3	7.3	50.0	2
DNA gyrase CHEMBL2094139	IC50	7.06	7.06	87.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.53	6.53	296.0	1
HepG2 CHEMBL395	IC50	4.92	4.915	12000.0	2
HUVEC CHEMBL613979	IC50	4.54	4.54	28530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA gyrase	IC50	=	4.0	nM	8.4	Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supe...	34527181
DNA gyrase	IC50	=	4.0	nM	8.4	Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 min...	36753879
Unchecked	IC50	=	33.0	nM	7.48	Inhibition of Escherichia coli topoisomerase 4 assessed as reduction in decatena...	34527181
Unchecked	IC50	=	33.0	nM	7.48	Inhibition of Escherichia coli DNA topoisomerase 4 relaxation activity measured ...	36753879
Topoisomerase IV	IC50	=	50.0	nM	7.3	Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in dec...	34527181
Topoisomerase IV	IC50	=	50.0	nM	7.3	Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity meas...	36753879
DNA gyrase	IC50	=	87.0	nM	7.06	Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoil...	34527181
DNA gyrase	IC50	=	87.0	nM	7.06	Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in ...	36753879
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	296.0	nM	6.53	Inhibition of hERG fluorescence polarization assay	36753879
HepG2	IC50	=	12000.0	nM	4.92	Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc...	36753879
HepG2	IC50	=	12440.0	nM	4.91	Cytotoxicity against human HepG2 cells assessed as reduction in cell proliferati...	34527181
HUVEC	IC50	=	28530.0	nM	4.54	Cytotoxicity against human HUVEC cells assessed as reduction in cell proliferati...	34527181

PubMed	DOI	Target Context	# Activities
36753879	10.1016/j.ejmech.2023.115160	Staphylococcus aureus	6
36753879	10.1016/j.ejmech.2023.115160	Escherichia coli	4
36753879	10.1016/j.ejmech.2023.115160	ADMET	4
36753879	10.1016/j.ejmech.2023.115160	Unchecked	4
34527181	10.1021/acsmedchemlett.1c00345	Staphylococcus aureus	3
34527181	10.1021/acsmedchemlett.1c00345	Escherichia coli	3
34527181	10.1021/acsmedchemlett.1c00345	DNA gyrase	2
36753879	10.1016/j.ejmech.2023.115160	DNA gyrase	2
34527181	10.1021/acsmedchemlett.1c00345	No relevant target	2
34527181	10.1021/acsmedchemlett.1c00345	Salmonella sp.	1
34527181	10.1021/acsmedchemlett.1c00345	Pseudomonas aeruginosa	1
34527181	10.1021/acsmedchemlett.1c00345	Streptococcus agalactiae	1
34527181	10.1021/acsmedchemlett.1c00345	Enterococcus faecalis	1
34527181	10.1021/acsmedchemlett.1c00345	HUVEC	1
34527181	10.1021/acsmedchemlett.1c00345	HepG2	1
34527181	10.1021/acsmedchemlett.1c00345	Klebsiella pneumoniae	1
36753879	10.1016/j.ejmech.2023.115160	Topoisomerase IV	1
34527181	10.1021/acsmedchemlett.1c00345	DNA topoisomerase 2-alpha	1
36753879	10.1016/j.ejmech.2023.115160	DNA topoisomerase 2-alpha	1
34527181	10.1021/acsmedchemlett.1c00345	Unchecked	1

Data from ChEMBL 36 via Core Engine