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

CHEMBL598412

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)c2ccc3c(N)c(OC)ccc3n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598412
Phase Preclinical
Structure Type MOL
InChI Key HBQYPNDXFXSVNP-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.08
ALogP
7
HBA
1
HBD
92.9
PSA (Ų)
0.53
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 C20H20N2O5
MW 368.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.10

Activity Summary

IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.7 9.7 0.2 1
KB
CHEMBL398
 IC50 9.52 9.52 0.3 1
MKN-45
CHEMBL614354
 IC50 9.52 9.52 0.3 1
HT-29
CHEMBL384
 IC50 9.4 9.4 0.4 1
NCI-H460
CHEMBL396
 IC50 9.4 9.4 0.4 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.2 nM 9.7 Antiproliferative activity against P-gp170/MDR expressing human KBVIN cells afte... 20148562
KB IC50 = 0.3 nM 9.52 Antiproliferative activity against human KB cells after 72 hrs by methylene blue... 20148562
MKN-45 IC50 = 0.3 nM 9.52 Antiproliferative activity against human MKN45 cells after 72 hrs by methylene b... 20148562
NCI-H460 IC50 = 0.4 nM 9.4 Antiproliferative activity against human H460 cells after 72 hrs by methylene bl... 20148562
HT-29 IC50 = 0.4 nM 9.4 Antiproliferative activity against human HT-29 cells after 72 hrs by methylene b... 20148562
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of tubulin polymerization by turbidimetric assay 20148562

Literature References

PubMed DOI Target Context # Activities
20148562 10.1021/jm900685y Unchecked 3
20148562 10.1021/jm900685y NON-PROTEIN TARGET 1
20148562 10.1021/jm900685y KB 1
20148562 10.1021/jm900685y MKN-45 1
20148562 10.1021/jm900685y NCI-H460 1
20148562 10.1021/jm900685y HT-29 1

Data from ChEMBL 36 via Core Engine