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Compound Detail

CHEMBL3134416

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CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3134416
Phase Preclinical
Structure Type MOL
InChI Key BEFYPHLCGVCBFF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.19
ALogP
6
HBA
4
HBD
124.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H30O7
MW 430.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.86

Activity Summary

IC50 8 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase
CHEMBL5658
 IC50 6.4 6.4 400.0 1
DNA topoisomerase
CHEMBL1795082
 IC50 4.85 4.8 14000.0 2
Unchecked
CHEMBL612545
 IC50 4.85 4.7333 14000.0 3
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 4.46 4.46 35000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase IC50 = 400.0 nM 6.4 Inhibition of microsomal PGES1 in ILbeta-stimulated human A549 cells using PGH2 ... -
DNA topoisomerase IC50 = 14000.0 nM 4.85 Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled... 24363888
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of purified recombinant Escherichia coli topoisomerase 1 assessed as ... 25238443
DNA topoisomerase IC50 = 17700.0 nM 4.75 Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled... 24363888
Unchecked IC50 = 19000.0 nM 4.72 Inhibition of Escherichia coli DNA gyrase-mediated DNA relaxation by agarose gel... 24363888
Unchecked IC50 = 23600.0 nM 4.63 Inhibition of Escherichia coli DNA gyrase-mediated DNA relaxation by agarose gel... 24363888
DNA topoisomerase 2-alpha IC50 = 35000.0 nM 4.46 Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pla... 24363888
DNA topoisomerase 2-alpha IC50 = 35000.0 nM 4.46 Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pla... 24363888

Literature References

PubMed DOI Target Context # Activities
24363888 10.1039/c3md00238a Escherichia coli 2
24363888 10.1039/c3md00238a DNA topoisomerase 2-alpha 2
24363888 10.1039/c3md00238a Unchecked 2
24363888 10.1039/c3md00238a DNA topoisomerase 2
24363888 10.1039/c3md00238a Bacillus subtilis 2
25238443 10.1021/jm500853v Unchecked 1
- 10.1039/C5MD00278H Prostaglandin E synthase 1
- 10.1039/C5MD00278H Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine