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

CHEMBL1823159

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)c2c(N)oc3c(O)c(OC)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823159
Phase Preclinical
Structure Type MOL
InChI Key WHIZKSTYGYPORO-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.99
ALogP
8
HBA
2
HBD
113.4
PSA (Ų)
0.63
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 C19H19NO7
MW 373.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.62

Activity Summary

IC50 9 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daoy
CHEMBL612519
 IC50 9.49 9.49 0.3 1
Jurkat
CHEMBL397
 IC50 9.47 9.47 0.3 1
HUVEC
CHEMBL613979
 IC50 8.72 8.39 1.9 2
HL-60
CHEMBL383
 IC50 8.55 8.55 2.8 1
HeLa
CHEMBL399
 IC50 7.82 7.82 15.3 1
SEM
CHEMBL4296493
 IC50 6.59 6.59 259.0 1
HT-29
CHEMBL384
 IC50 6.37 6.37 424.0 1
Unchecked
CHEMBL612545
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daoy IC50 = 0.32 nM 9.49 Antiproliferative activity against human Daoy cells assessed as inhibition of ce... 32417696
Jurkat IC50 = 0.34 nM 9.47 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 32417696
HUVEC IC50 = 1.9 nM 8.72 Antiproliferative activity against HUVEC grown in presence of growth factors aft... 21774499
HL-60 IC50 = 2.8 nM 8.55 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 32417696
HUVEC IC50 = 8.8 nM 8.06 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499
HeLa IC50 = 15.3 nM 7.82 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 32417696
SEM IC50 = 259.0 nM 6.59 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 32417696
HT-29 IC50 = 424.0 nM 6.37 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 32417696
Unchecked IC50 = 590.0 nM 6.23 Inhibition of bovine brain tubulin polymerisation preincubated with compound fol... 32417696

Literature References

PubMed DOI Target Context # Activities
21774499 10.1021/jm200454y HUVEC 3
32417696 10.1016/j.ejmech.2020.112448 Unchecked 3
32417696 10.1016/j.ejmech.2020.112448 HeLa 1
32417696 10.1016/j.ejmech.2020.112448 HT-29 1
32417696 10.1016/j.ejmech.2020.112448 Daoy 1
32417696 10.1016/j.ejmech.2020.112448 HL-60 1
32417696 10.1016/j.ejmech.2020.112448 SEM 1
32417696 10.1016/j.ejmech.2020.112448 Jurkat 1

Data from ChEMBL 36 via Core Engine