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Compound Detail

CHEMBL467590

GETIACAULEIN
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COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467590
Name GETIACAULEIN
Phase Preclinical
Structure Type MOL
InChI Key WYOSCUWDVFHQFY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

288.2
MW (Da)
2.37
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.70
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 C15H12O6
MW 288.25
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 1.48

Activity Summary

IC50 2 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 IC50 4.27 4.27 53200.0 1
C6
CHEMBL614657
 IC50 4.25 4.25 56600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 IC50 = 53200.0 nM 4.27 Antiproliferative activity against human U251 cells assessed as cell number afte... 18406151
C6 IC50 = 56600.0 nM 4.25 Antiproliferative activity against rat C6 cells assessed as cell number after 48... 18406151

Literature References

PubMed DOI Target Context # Activities
18406151 10.1016/j.bmc.2008.03.069 C6 15
18406151 10.1016/j.bmc.2008.03.069 U-251 5
18406151 10.1016/j.bmc.2008.03.069 ADMET 5
29335210 10.1016/j.ejmech.2018.01.003 Amine oxidase [flavin-containing] A 2
18406151 10.1016/j.bmc.2008.03.069 Unchecked 1
30282319 10.1016/j.ejmech.2018.07.073 Maltase-glucoamylase 1

Data from ChEMBL 36 via Core Engine