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Compound Detail

CHEMBL1222359

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CCOc1ccc(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(OCC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1222359
Phase Preclinical
Structure Type MOL
InChI Key VWZLSOPEHOPAGE-BMKDGFPXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

816.8
MW (Da)
4.63
ALogP
16
HBA
6
HBD
241.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H44O16
MW 816.81
Aromatic Rings 5
Heavy Atoms 59
NP-Likeness 1.20

Activity Summary

IC50 1 meas. best 6.34
Ki 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.34 6.34 460.0 1
Unchecked
CHEMBL612545
 Ki 5.56 5.56 2770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 460.0 nM 6.34 Inhibition of Escherichia coli DNA gyraseB assessed as inhibition of pBR322 supe... 20655215
Unchecked Ki = 2770.0 nM 5.56 Inhibition of Escherichia coli DNA gyraseB assessed as inhibition of pBR322 supe... 20655215

Literature References

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