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Compound Detail

CHEMBL75349

TETRAMETHYLSCUTELLAREIN
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COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75349
Name TETRAMETHYLSCUTELLAREIN
Phase Preclinical
Structure Type MOL
InChI Key URSUMOWUGDXZHU-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.49
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18O6
MW 342.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.78

Activity Summary

IC50 2 meas. best 4.66
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocyte
CHEMBL614076
 IC50 4.66 4.66 22000.0 1
K562
CHEMBL385
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocyte IC50 = 22000.0 nM 4.66 Inhibition of TNFalpha expression in LPS-stimulated human monocytes treated 30 m... 10096854
K562 IC50 = 42000.0 nM 4.38 Inhibitory activity against K562 human chronic myelogenous leukemia cell line us... 14552774

Literature References

PubMed DOI Target Context # Activities
32182064 10.1021/acs.jnatprod.9b01024 Enterococcus faecalis 4
32182064 10.1021/acs.jnatprod.9b01024 Enterococcus faecium 3
32182064 10.1021/acs.jnatprod.9b01024 Staphylococcus epidermidis 2
32182064 10.1021/acs.jnatprod.9b01024 Staphylococcus aureus 2
469554 10.1021/np50001a002 CCRF S-180 1
37683361 10.1016/j.ejmech.2023.115791 Mus musculus 1
24476568 10.1021/np400778m Nuclear factor erythroid 2-related factor 2 1
22500738 10.1021/jf3012163 Aspergillus niger 1
10096854 10.1021/np980431j Monocyte 1
469554 10.1021/np50001a002 CA-755 1
469554 10.1021/np50001a002 L1210 1
14552774 10.1016/j.bmcl.2003.07.003 K562 1
469554 10.1021/np50001a002 KB 1
11374950 10.1021/np000607t HT-1080 1
11374950 10.1021/np000607t NON-PROTEIN TARGET 1
17189684 10.1016/j.bmcl.2006.12.029 Human immunodeficiency virus 1 1
17287127 10.1016/j.bmc.2007.01.035 Tyrosinase 1
9632366 10.1021/jm970842h Panel NCI-60 (60 carcinoma cell lines) 1
9438021 10.1021/jm970446z Adenosine receptor A3 1
9438021 10.1021/jm970446z Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine