Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL179051

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2cccc(-c3cc(OC)c(OC)c(OC)c3)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179051
Phase Preclinical
Structure Type MOL
InChI Key GKDJHJHVHZFKEG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.76
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O5
MW 366.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.21

Activity Summary

IC50 2 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.34 5.34 4564.0 1
HL-60
CHEMBL383
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 4564.0 nM 5.34 Antiproliferative activity against human HCT116 cells assessed as cell viability... 33038796
HL-60 IC50 = 12000.0 nM 4.92 Inhibitory concentration to inhibit cell growth 50% was determined in HL60 cells 15689156

Literature References

PubMed DOI Target Context # Activities
15689156 10.1021/jm049622b HL-60 2
33038796 10.1016/j.ejmech.2020.112873 HCT-116 1

Data from ChEMBL 36 via Core Engine