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Quick search ChEMBL 36
Compound Detail

CHEMBL252904

PRATENSEIN
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COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252904
Name PRATENSEIN
Phase Preclinical
Structure Type MOL
InChI Key FPIOBTBNRZPWJW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.59
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O6
MW 300.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.37

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.58 4.58 26300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 26300.0 nM 4.58 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 29482940

Literature References

PubMed DOI Target Context # Activities
36731248 10.1016/j.bmc.2023.117187 Staphylococcus aureus 5
19928832 10.1021/np900676y T47D 4
19928832 10.1021/np900676y MCF7 4
18440233 10.1016/j.bmc.2008.04.016 NON-PROTEIN TARGET 3
22212722 10.1016/j.bmcl.2011.12.036 Calvarial osteoblast 3
22212722 10.1016/j.bmcl.2011.12.036 Ishikawa 3
23030687 10.1021/jf3023589 Leaf 2
29482940 10.1016/j.bmcl.2018.02.026 BV-2 2
17950610 10.1016/j.bmc.2007.10.004 PANC-1 1
18440233 10.1016/j.bmc.2008.04.016 A549 1
18440233 10.1016/j.bmc.2008.04.016 HeLa 1
18440233 10.1016/j.bmc.2008.04.016 HT-1080 1
22212722 10.1016/j.bmcl.2011.12.036 ADMET 1
28911817 10.1016/j.bmcl.2017.08.047 BV-2 1

Data from ChEMBL 36 via Core Engine