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

CHEMBL3884079

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(Cn2cc3c(c2)-c2oncc2CC3)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884079
Phase Preclinical
Structure Type MOL
InChI Key YDAVKJAPXRUIHD-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.32
ALogP
6
HBA
0
HBD
58.6
PSA (Ų)
0.71
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 C19H20N2O4
MW 340.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.47

Activity Summary

IC50 14 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL10
CHEMBL4483268
 IC50 7.16 7.16 70.0 1
Unchecked
CHEMBL612545
 IC50 7.16 7.13 70.0 2
VL51
CHEMBL5465458
 IC50 6.92 6.92 120.0 1
MCF7
CHEMBL387
 IC50 6.68 6.68 210.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.21 6.1025 620.0 8
Tubulin
CHEMBL2095182
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 70.0 nM 7.16 Antiproliferative activity against human MINO cells assessed as inhibition of ce... 36242921
SU-DHL10 IC50 = 70.0 nM 7.16 Antiproliferative activity against human SU-DHL-10 cells assessed as inhibition ... 36242921
Unchecked IC50 = 80.0 nM 7.1 Antiproliferative activity against human HBL1 cells assessed as inhibition of ce... 36242921
VL51 IC50 = 120.0 nM 6.92 Antiproliferative activity against human VL51 cells assessed as inhibition of ce... 36242921
MCF7 IC50 = 210.0 nM 6.68 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 36242921
NON-PROTEIN TARGET IC50 = 620.0 nM 6.21 Cytotoxicity against human STO cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 630.0 nM 6.2 Cytotoxicity against human JR8 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 730.0 nM 6.14 Cytotoxicity against human MP8 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 750.0 nM 6.12 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 27643641
NON-PROTEIN TARGET IC50 = 870.0 nM 6.06 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 890.0 nM 6.05 Cytotoxicity against human M14 cells assessed as growth inhibition after 72 hrs ... 27643641
NON-PROTEIN TARGET IC50 = 920.0 nM 6.04 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 27643641
NON-PROTEIN TARGET IC50 = 990.0 nM 6.0 Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr... 27643641
Tubulin IC50 = 2300.0 nM 5.64 Inhibition of tubulin assembly (unknown origin) 36242921

Literature References

PubMed DOI Target Context # Activities
27643641 10.1016/j.ejmech.2016.09.013 NON-PROTEIN TARGET 10
36242921 10.1016/j.ejmech.2022.114744 Unchecked 7
36242921 10.1016/j.ejmech.2022.114744 VL51 5
36242921 10.1016/j.ejmech.2022.114744 SU-DHL10 2
36242921 10.1016/j.ejmech.2022.114744 Tubulin 2
36242921 10.1016/j.ejmech.2022.114744 PBMC 1
36242921 10.1016/j.ejmech.2022.114744 MCF7 1

Data from ChEMBL 36 via Core Engine