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

CHEMBL4755219

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
CCc1cc(=O)c2ccc(OC(C)C)c(COC(=O)Cc3cc(OC)c(OC)c(OC)c3)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755219
Phase Preclinical
Structure Type MOL
InChI Key JUNUPETVSPWNRY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
4.45
ALogP
8
HBA
0
HBD
93.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30O8
MW 470.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.15

Activity Summary

IC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.96 8.56 1.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.103 nM 8.96 Reversal of multidrug resistance activity in P-gp overexpressing human KB-VIN ce... 32750634
Unchecked IC50 = 6.9 nM 8.16 Reversal of multidrug resistance activity in P-gp overexpressing human A2780T ce... 32750634

Literature References

PubMed DOI Target Context # Activities
32750634 10.1016/j.ejmech.2020.112555 Unchecked 14
32750634 10.1016/j.ejmech.2020.112555 HUVEC 1
32750634 10.1016/j.ejmech.2020.112555 A2780/Taxol 1

Data from ChEMBL 36 via Core Engine