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Compound Detail

CHEMBL126094

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COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126094
Phase Preclinical
Structure Type MOL
InChI Key LZMHHIWFIGTABL-ZSOIEALJSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.04
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.82
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 C19H18O7
MW 358.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.47

Activity Summary

IC50 10 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.3 6.3 50.0 3
KB
CHEMBL398
 IC50 6.96 6.96 110.0 1
HL-60
CHEMBL383
 IC50 6.92 6.92 120.0 1
Tubulin
CHEMBL2095182
 IC50 4.66 4.66 22000.0 1
Tubulin alpha chain
CHEMBL3658
 IC50 4.66 4.66 22000.0 1
Unchecked
CHEMBL612545
 IC50 4.66 4.44 22000.0 2
Tubulin
CHEMBL2111354
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 50.0 nM 7.3 Inhibitory activity against K562 human chronic myelogenous leukemia cell line us... 14552774
K562 IC50 = 50.0 nM 7.3 Cytotoxicity against human K562 cells assessed as reduction in cell viability by... 30739824
KB IC50 = 110.0 nM 6.96 Cytotoxicity against human KB cells after 72 hrs by MTS assay 22257529
HL-60 IC50 = 120.0 nM 6.92 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 22257529
Tubulin alpha chain IC50 = 22000.0 nM 4.66 Concentration that cause a 50% inhibition in tubulin assembly as measured by an ... 14552774
Unchecked IC50 = 22000.0 nM 4.66 Inhibition of porcine brain tubulin polymerization by spectrophotometric method 27318983
Tubulin IC50 = 22000.0 nM 4.66 Inhibition of tubulin (unknown origin) 30739824
K562 IC50 = 50000.0 nM 4.3 Anticancer activity against human K562 cells assessed as growth inhibition -
Tubulin IC50 = 60000.0 nM 4.22 Ability to inhibit the binding of [3H]colchicine to porcine tubulin 14552774
Unchecked IC50 = 60000.0 nM 4.22 Displacement of [3H]-colchicine from porcine tubulin 27318983

Literature References

PubMed DOI Target Context # Activities
22257529 10.1016/j.bmc.2011.12.038 HL-60 15
14552774 10.1016/j.bmcl.2003.07.003 K562 4
22257529 10.1016/j.bmc.2011.12.038 KB 2
27318983 10.1016/j.ejmech.2016.05.067 Unchecked 2
14552774 10.1016/j.bmcl.2003.07.003 Tubulin alpha chain 1
14552774 10.1016/j.bmcl.2003.07.003 Tubulin 1
22257529 10.1016/j.bmc.2011.12.038 Unchecked 1
- 10.1039/C3MD00241A K562 1
30739824 10.1016/j.ejmech.2019.01.078 K562 1
30739824 10.1016/j.ejmech.2019.01.078 Tubulin 1

Data from ChEMBL 36 via Core Engine