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Compound Detail

CHEMBL453082

ETHYLSHIKONIN
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CCO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453082
Name ETHYLSHIKONIN
Phase Preclinical
Structure Type MOL
InChI Key NNGQTDHFHPCQAZ-OAHLLOKOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.16
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.64
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 C18H20O5
MW 316.35
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.00

Activity Summary

IC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.38 6.38 420.0 1
HCT-116
CHEMBL394
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 420.0 nM 6.38 Cytotoxicity against MDR1 Pgp overexpressing human HepG2 cells after 24 hrs by M... 17949858
HCT-116 IC50 = 450.0 nM 6.35 Cytotoxicity against MDR1 Pgp under-expressing human HCT116 cells after 24 hrs b... 17949858

Literature References

PubMed DOI Target Context # Activities
17949858 10.1016/j.ejmech.2007.08.009 HCT-116 1
17949858 10.1016/j.ejmech.2007.08.009 HepG2 1

Data from ChEMBL 36 via Core Engine