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

CHEMBL4860227

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(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860227
Phase Preclinical
Structure Type MOL
InChI Key FHLZBNIULGXBBY-HJWRWDBZSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.95
ALogP
7
HBA
2
HBD
95.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO7
MW 431.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.10

Activity Summary

IC50 6 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.72 6.72 189.0 1
MGC-803
CHEMBL3706566
 IC50 5.95 5.95 1131.0 1
MCF7
CHEMBL387
 IC50 5.55 5.55 2814.0 1
U-937
CHEMBL612794
 IC50 5.48 5.48 3316.0 1
HepG2
CHEMBL395
 IC50 5.45 5.45 3556.0 1
A549
CHEMBL392
 IC50 5.32 5.32 4808.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 189.0 nM 6.72 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 34454126
MGC-803 IC50 = 1131.0 nM 5.95 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34454126
MCF7 IC50 = 2814.0 nM 5.55 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34454126
U-937 IC50 = 3316.0 nM 5.48 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 34454126
HepG2 IC50 = 3556.0 nM 5.45 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 34454126
A549 IC50 = 4808.0 nM 5.32 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34454126

Literature References

PubMed DOI Target Context # Activities
34454126 10.1016/j.ejmech.2021.113790 U-937 1
34454126 10.1016/j.ejmech.2021.113790 A549 1
34454126 10.1016/j.ejmech.2021.113790 MGC-803 1
34454126 10.1016/j.ejmech.2021.113790 HepG2 1
34454126 10.1016/j.ejmech.2021.113790 MCF7 1
34454126 10.1016/j.ejmech.2021.113790 HeLa 1

Data from ChEMBL 36 via Core Engine