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

CHEMBL489078

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
CNc1ccc2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489078
Phase Preclinical
Structure Type MOL
InChI Key LSOMULSNADXHBQ-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.15
ALogP
6
HBA
1
HBD
66.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO5
MW 381.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.07

Activity Summary

IC50 5 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.47 6.47 338.0 1
KB
CHEMBL398
 IC50 6.44 6.43 364.0 2
NCI-H460
CHEMBL396
 IC50 6.38 6.38 416.0 1
HT-29
CHEMBL384
 IC50 6.29 6.29 512.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 338.0 nM 6.47 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 19053773
KB IC50 = 364.0 nM 6.44 Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-VIN10 ce... 19053773
KB IC50 = 381.0 nM 6.42 Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay 19053773
NCI-H460 IC50 = 416.0 nM 6.38 Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay 19053773
HT-29 IC50 = 512.0 nM 6.29 Growth inhibition of human HT-29 cells after 72 hrs by methylene blue dye assay 19053773

Literature References

PubMed DOI Target Context # Activities
19053773 10.1021/jm8008635 KB 2
19053773 10.1021/jm8008635 NCI-H460 1
19053773 10.1021/jm8008635 HT-29 1
19053773 10.1021/jm8008635 MKN-45 1

Data from ChEMBL 36 via Core Engine