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Compound Detail

CHEMBL3397399

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CC(C)(O)C(O)Cc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397399
Phase Preclinical
Structure Type MOL
InChI Key TYECGXQALROZJT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.89
ALogP
6
HBA
5
HBD
114.3
PSA (Ų)
0.50
QED
0
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 C19H20O6
MW 344.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.59

Activity Summary

IC50 2 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.84 4.84 14300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 14300.0 nM 4.84 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 25461329
RAW264.7 IC50 = 14300.0 nM 4.84 Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... 25461329

Literature References

PubMed DOI Target Context # Activities
25461329 10.1016/j.ejmech.2014.11.047 No relevant target 5
25461329 10.1016/j.ejmech.2014.11.047 Escherichia coli 3
25461329 10.1016/j.ejmech.2014.11.047 Klebsiella pneumoniae 3
25461329 10.1016/j.ejmech.2014.11.047 Pseudomonas aeruginosa 3
25461329 10.1016/j.ejmech.2014.11.047 Citrobacter freundii 2
25461329 10.1016/j.ejmech.2014.11.047 Shigella dysenteriae 2
25461329 10.1016/j.ejmech.2014.11.047 Salmonella typhi 2
25461329 10.1016/j.ejmech.2014.11.047 Bacillus cereus 2
25461329 10.1016/j.ejmech.2014.11.047 Staphylococcus aureus 2
25461329 10.1016/j.ejmech.2014.11.047 Enterococcus faecalis 2
25461329 10.1016/j.ejmech.2014.11.047 Candida albicans 2
25461329 10.1016/j.ejmech.2014.11.047 Microsporum audouinii 2
25461329 10.1016/j.ejmech.2014.11.047 RAW264.7 2

Data from ChEMBL 36 via Core Engine