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

CHEMBL396257

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
COc1cc(C(=O)n2ccc3ccccc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396257
Phase Preclinical
Structure Type MOL
InChI Key IGLCXZCGBYHSJF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
3.36
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO4
MW 311.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.57

Activity Summary

IC50 3 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.28 5.28 5200.0 1
TSGH
CHEMBL615018
 IC50 5.08 5.08 8400.0 1
HT-29
CHEMBL384
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 5200.0 nM 5.28 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 17685504
TSGH IC50 = 8400.0 nM 5.08 Growth inhibition of human TSGH cells after 72 hrs by methylene blue dye assay 17685504
HT-29 IC50 = 9600.0 nM 5.02 Growth inhibition of human HT29 cells after 72 hrs by methylene blue dye assay 17685504

Literature References

PubMed DOI Target Context # Activities
17685504 10.1021/jm070557q KB 1
17685504 10.1021/jm070557q NON-PROTEIN TARGET 1
17685504 10.1021/jm070557q NCI-H460 1
17685504 10.1021/jm070557q HT-29 1
17685504 10.1021/jm070557q TSGH 1
17685504 10.1021/jm070557q MKN-45 1

Data from ChEMBL 36 via Core Engine