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Compound Detail

CHEMBL2437372

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COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2437372
Phase Preclinical
Structure Type MOL
InChI Key DRDRYGIIYOPBBZ-XBXARRHUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
2.71
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.46
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 C16H14O5
MW 286.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.83

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.06 5.03 8780.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 8780.0 nM 5.06 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 28522265
RAW264.7 IC50 = 9940.0 nM 5.0 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 24316124

Literature References

PubMed DOI Target Context # Activities
28835349 10.1016/j.bmc.2017.08.018 Mus musculus 6
24316124 10.1016/j.bmcl.2013.11.044 RAW264.7 4
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 3
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 2
37683361 10.1016/j.ejmech.2023.115791 RAW264.7 1
24047800 10.1016/j.bmcl.2013.08.102 Tyrosine-protein phosphatase non-receptor type 1 1
37659218 10.1016/j.bmc.2023.117454 Micrococcus luteus 1
37659218 10.1016/j.bmc.2023.117454 Bacillus subtilis 1
37659218 10.1016/j.bmc.2023.117454 Staphylococcus aureus 1
37549850 10.1016/j.bmcl.2023.129435 Cytochrome P450 3A4 1
28835349 10.1016/j.bmc.2017.08.018 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 1
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 HEK-293T 1
28522265 10.1016/j.bmc.2017.05.009 L02 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
24316124 10.1016/j.bmcl.2013.11.044 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine