Compound Detail

CHEMBL1222358

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Cc1ccc(CCC(=O)O[C@H]2[C@H](Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCc2ccc(C)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1222358
Phase	Preclinical
Structure Type	MOL
InChI Key	AGWDFKSPICNBER-FDEVBPGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

756.8

MW (Da)

4.45

ALogP

HBA

HBD

222.7

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 5.91

Ki 1 meas. best 4.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.91	5.91	1230.0	1
Unchecked CHEMBL612545	Ki	4.33	4.33	46960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1230.0	nM	5.91	Inhibition of Escherichia coli DNA gyraseB assessed as inhibition of pBR322 supe...	20655215
Unchecked	Ki	=	46960.0	nM	4.33	Inhibition of Escherichia coli DNA gyraseB assessed as inhibition of pBR322 supe...	20655215

PubMed	DOI	Target Context	# Activities
20655215	10.1016/j.bmcl.2010.02.060	Staphylococcus aureus	6
20655215	10.1016/j.bmcl.2010.02.060	Enterococcus	2
20655215	10.1016/j.bmcl.2010.02.060	Unchecked	2
20655215	10.1016/j.bmcl.2010.02.060	Pseudomonas aeruginosa	1
20655215	10.1016/j.bmcl.2010.02.060	Escherichia coli	1

Data from ChEMBL 36 via Core Engine