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Compound Detail

CHEMBL1222357

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O=C(CCc1ccc(O)cc1)O[C@H]1[C@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1222357
Phase Preclinical
Structure Type MOL
InChI Key QHWPADXSPYNGJZ-AMSZRNAZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

760.7
MW (Da)
3.24
ALogP
16
HBA
8
HBD
263.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H36O16
MW 760.70
Aromatic Rings 5
Heavy Atoms 55
NP-Likeness 1.46

Activity Summary

IC50 1 meas. best 5.92
Ki 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1210.0 1
Unchecked
CHEMBL612545
 Ki 4.4 4.4 40080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1210.0 nM 5.92 Inhibition of Escherichia coli DNA gyraseB assessed as inhibition of pBR322 supe... 20655215
Unchecked Ki = 40080.0 nM 4.4 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