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

CHEMBL4078718

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
CC1(C)C2C[C@H](OC(=O)/C=C/c3ccccc3)C1(C)C[C@H]2OC(=O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078718
Phase Preclinical
Structure Type MOL
InChI Key VCKZIYZXFFQHIP-XFSTXUSNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.97
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O5
MW 358.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.81

Activity Summary

IC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A498
CHEMBL614516
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A498 IC50 = 35000.0 nM 4.46 Cytotoxicity against human A498 cells assessed as reduction in cell viability 28170253

Literature References

PubMed DOI Target Context # Activities
28170253 10.1021/acs.jnatprod.6b01167 A498 1

Data from ChEMBL 36 via Core Engine