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

CHEMBL440408

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=C/C(=O)C(=Cc2ccccc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440408
Phase Preclinical
Structure Type MOL
InChI Key MHUKQIHYJHGFKT-QHKWOANTSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
5.06
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24O6
MW 456.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.21

Activity Summary

IC50 8 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.41 5.395 3890.0 2
DLD-1
CHEMBL614285
 IC50 5.26 5.26 5450.0 1
No relevant target
CHEMBL2362975
 IC50 5.07 5.07 8580.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.3 4.15 50000.0 2
HepG2
CHEMBL395
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3890.0 nM 5.41 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCK2 18194869
Plasmodium falciparum IC50 = 4120.0 nM 5.38 Antimalarial activity against chloroquine-resistant Plasmodium falciparum MP14 18194869
DLD-1 IC50 = 5450.0 nM 5.26 Cytotoxicity against human DLD1 cells by MTT assay 28438541
No relevant target IC50 = 8580.0 nM 5.07 Antioxidant activity assessed as ABTS radical scavenging activity after 5 mins b... 28438541
HepG2 IC50 = 50000.0 nM 4.3 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 26810315
NON-PROTEIN TARGET IC50 = 50000.0 nM 4.3 Cytotoxicity against human QG56 cells assessed as cell viability after 48 hrs by... 26810315
NON-PROTEIN TARGET IC50 = 100000.0 nM 4.0 Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... 26810315

Literature References

PubMed DOI Target Context # Activities
26810315 10.1016/j.bmcl.2015.12.013 No relevant target 12
28438541 10.1016/j.bmcl.2017.04.031 No relevant target 7
28438541 10.1016/j.bmcl.2017.04.031 DLD-1 6
18194869 10.1016/j.bmc.2007.12.054 Plasmodium falciparum 4
22683240 10.1016/j.ejmech.2012.05.020 Aspergillus flavus 2
22683240 10.1016/j.ejmech.2012.05.020 Aspergillus fumigatus 2
22683240 10.1016/j.ejmech.2012.05.020 Aspergillus niger 2
26810315 10.1016/j.bmcl.2015.12.013 NON-PROTEIN TARGET 2
37976808 10.1016/j.bmc.2023.117529 Alpha-synuclein 1
28438541 10.1016/j.bmcl.2017.04.031 Extracellular superoxide dismutase [Cu-Zn] 1
28438541 10.1016/j.bmcl.2017.04.031 Superoxide dismutase 1/2 1
26810315 10.1016/j.bmcl.2015.12.013 HepG2 1
22683240 10.1016/j.ejmech.2012.05.020 Staphylococcus aureus 1
22683240 10.1016/j.ejmech.2012.05.020 Salmonella typhi 1
22683240 10.1016/j.ejmech.2012.05.020 Pseudomonas aeruginosa 1
22683240 10.1016/j.ejmech.2012.05.020 Escherichia coli 1
22683240 10.1016/j.ejmech.2012.05.020 Bacillus cereus 1
22683240 10.1016/j.ejmech.2012.05.020 Providencia rettgeri 1
22683240 10.1016/j.ejmech.2012.05.020 ADMET 1

Data from ChEMBL 36 via Core Engine