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Compound Detail

CHEMBL1222354

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O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1222354
Phase Preclinical
Structure Type MOL
InChI Key YLWQTYZKYGNKPI-HMGRVEAOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
-0.54
ALogP
12
HBA
8
HBD
210.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H20O12
MW 464.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 2.19

Activity Summary

IC50 1 meas. best 7.0
Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.3 10.3 0.1 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.05 nM 10.3 Inhibition of Escherichia coli DNA gyraseB assessed as inhibition of pBR322 supe... 20655215
Unchecked IC50 = 100.0 nM 7.0 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