Compound Detail

CHEMBL1222352

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CCCc1ccc(C(=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)c2ccc(CCC)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1222352
Phase	Preclinical
Structure Type	MOL
InChI Key	UITXQNNJRLZHGS-HDNHIXHXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

756.8

MW (Da)

5.10

ALogP

HBA

HBD

222.7

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 6.47

Ki 1 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.47	6.47	340.0	1
Unchecked CHEMBL612545	Ki	5.54	5.54	2870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	340.0	nM	6.47	Inhibition of Escherichia coli DNA gyraseB assessed as inhibition of pBR322 supe...	20655215
Unchecked	Ki	=	2870.0	nM	5.54	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