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Compound Detail

CHEMBL406378

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COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406378
Phase Preclinical
Structure Type MOL
InChI Key KUSXBOZNRPQEON-LNFBDUAVSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.62
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.98

Activity Summary

IC50 6 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.03 5.03 9300.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.8 16000.0 1
HepG2
CHEMBL395
 IC50 4.45 4.45 35600.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.28 4.28 52300.0 1
L6
CHEMBL614793
 IC50 4.13 4.13 74200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 9300.0 nM 5.03 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells preinc... 21435874
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of theophylline-stimulated melanogenesis in mouse B16-4A5 cells after... 20189399
HepG2 IC50 = 35600.0 nM 4.45 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 29567344
Hep 3B2 IC50 = 52300.0 nM 4.28 Cytotoxicity against human Hep3B cells assessed as decrease in cell viability af... 29567344
L6 IC50 = 74200.0 nM 4.13 Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... 32745819

Literature References

PubMed DOI Target Context # Activities
29567344 10.1016/j.bmcl.2018.03.043 HepG2 15
20189399 10.1016/j.bmc.2010.01.046 Unchecked 5
20189399 10.1016/j.bmc.2010.01.046 ADMET 5
20189399 10.1016/j.bmc.2010.01.046 Tyrosinase 2
18068371 10.1016/j.bmc.2007.11.041 Human immunodeficiency virus 1 1
18068371 10.1016/j.bmc.2007.11.041 Unchecked 1
21435874 10.1016/j.bmcl.2011.02.102 RAW264.7 1
29567344 10.1016/j.bmcl.2018.03.043 Hep 3B2 1
32745819 10.1016/j.ejmech.2020.112493 Leishmania donovani 1
32745819 10.1016/j.ejmech.2020.112493 L6 1
32745819 10.1016/j.ejmech.2020.112493 Unchecked 1

Data from ChEMBL 36 via Core Engine