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

CHEMBL372120

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
COc1ccc2c(c1)NC(=O)/C2=C/c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372120
Phase Preclinical
Structure Type MOL
InChI Key YLUHXAHNPQALMQ-VGOFMYFVSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.21
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO5
MW 341.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.02

Activity Summary

IC50 7 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.15 9.15 0.7 1
MDA-MB-231
CHEMBL400
 IC50 9.06 9.055 0.9 2
PC-3
CHEMBL390
 IC50 8.09 8.09 8.2 2
Tubulin
CHEMBL2111354
 IC50 5.35 5.35 4500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.7 nM 9.15 Antiproliferative activity against estrogen-dependent breast cancer MCF7 cell li... 16213720
MDA-MB-231 IC50 = 0.88 nM 9.06 Cytotoxicity against hormone-independent human MDA-MB-231 cells assessed as grow... 23790539
MDA-MB-231 IC50 = 0.9 nM 9.05 Antiproliferative activity against estrogen-independent breast cancer MDA-MB-231... 16213720
PC-3 IC50 = 8.2 nM 8.09 Antiproliferative activity against androgen-independent prostate cancer PC3 cell... 16213720
PC-3 IC50 = 8.2 nM 8.09 Cytotoxicity against hormone-independent human PC3 cells assessed as growth inhi... 23790539
Tubulin IC50 = 4500.0 nM 5.35 Inhibition of porcine brain tubulin polymerization by GTP-induced assembly 16213720
Tubulin IC50 = 4500.0 nM 5.35 Inhibition of porcine brain tubulin polymerization 23790539

Literature References

PubMed DOI Target Context # Activities
16213720 10.1016/j.bmcl.2005.09.001 PC-3 1
16213720 10.1016/j.bmcl.2005.09.001 MCF7 1
16213720 10.1016/j.bmcl.2005.09.001 MDA-MB-231 1
16213720 10.1016/j.bmcl.2005.09.001 Tubulin 1
23790539 10.1016/j.bmcl.2013.04.078 Tubulin 1
23790539 10.1016/j.bmcl.2013.04.078 MDA-MB-231 1
23790539 10.1016/j.bmcl.2013.04.078 PC-3 1

Data from ChEMBL 36 via Core Engine