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

CHEMBL217041

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)c(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217041
Phase Preclinical
Structure Type MOL
InChI Key XMMNPPLYAJJFPL-WAYWQWQTSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
3.47
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.65
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 C18H21NO4
MW 315.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.21

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 7.96 7.96 11.0 1
KB
CHEMBL398
 IC50 7.85 7.85 14.0 2
NCI-H460
CHEMBL396
 IC50 7.72 7.72 19.0 1
TSGH 9201
CHEMBL614787
 IC50 7.71 7.71 19.5 1
HT-29
CHEMBL384
 IC50 7.7 7.7 20.0 1
Tubulin
CHEMBL2094134
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1
Tubulin
CHEMBL2095182
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 11.0 nM 7.96 Antiproliferative activity against human MKN45 cell line by methylene blue dye a... 17034147
KB IC50 = 14.0 nM 7.85 Antiproliferative activity against human KB-VIN10 cell line by methylene blue dy... 17034147
KB IC50 = 14.0 nM 7.85 Antiproliferative activity against human KB cell line by methylene blue dye assa... 17034147
NCI-H460 IC50 = 19.0 nM 7.72 Antiproliferative activity against human H460 cell line by methylene blue dye as... 17034147
TSGH 9201 IC50 = 19.5 nM 7.71 Antiproliferative activity against human TSGH stomach carcinoma cell line by met... 17034147
HT-29 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HT29 cell line by methylene blue dye as... 17034147
Tubulin IC50 = 1100.0 nM 5.96 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by sp... 26852340
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of calf brain tubulin polymerization 18710804
Tubulin IC50 = 1600.0 nM 5.8 Inhibition of tubulin polymerization 17034147

Literature References

PubMed DOI Target Context # Activities
26852340 10.1016/j.bmc.2016.01.007 Tubulin 3
17034147 10.1021/jm060616k Tubulin 2
17034147 10.1021/jm060616k KB 2
26852340 10.1016/j.bmc.2016.01.007 NON-PROTEIN TARGET 2
17034147 10.1021/jm060616k NCI-H460 1
17034147 10.1021/jm060616k HT-29 1
17034147 10.1021/jm060616k TSGH 9201 1
17034147 10.1021/jm060616k MKN-45 1
18710804 10.1016/j.bmcl.2008.07.070 NCI-H460 1
18710804 10.1016/j.bmcl.2008.07.070 DU-145 1
18710804 10.1016/j.bmcl.2008.07.070 Unchecked 1
26852340 10.1016/j.bmc.2016.01.007 NCI-H460 1
26852340 10.1016/j.bmc.2016.01.007 No relevant target 1

Data from ChEMBL 36 via Core Engine