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

CHEMBL524326

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
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524326
Phase Preclinical
Structure Type MOL
InChI Key TXDNBNXWWCEVMG-NTEUORMPSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.88
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H28O4
MW 332.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.29

Activity Summary

IC50 6 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.9 4.9 12500.0 1
A2780
CHEMBL614004
 IC50 4.79 4.79 16400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 12500.0 nM 4.9 Antiplasmodial activity against Plasmodium falciparum Dd2 assessed as reduction ... 30354100
A2780 IC50 = 16400.0 nM 4.79 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 30354100
NON-PROTEIN TARGET IC50 = 21000.0 nM 4.68 Antiproliferative activity against human HMEC1 cells after 72 hrs 25128665

Literature References

PubMed DOI Target Context # Activities
27584935 10.1021/acs.jnatprod.6b00224 Molecular identity unknown 3
15217276 10.1021/np034051w Fibroblast 2
27584935 10.1021/acs.jnatprod.6b00224 NON-PROTEIN TARGET 2
27584935 10.1021/acs.jnatprod.6b00224 Unchecked 2
26358281 10.1016/j.bmc.2015.08.028 Caenorhabditis elegans 2
26358281 10.1016/j.bmc.2015.08.028 PC-3 2
15165152 10.1021/np030364f NON-PROTEIN TARGET 2
26358281 10.1016/j.bmc.2015.08.028 MT4 1
26358281 10.1016/j.bmc.2015.08.028 Escherichia coli 1
26358281 10.1016/j.bmc.2015.08.028 Staphylococcus aureus 1
26358281 10.1016/j.bmc.2015.08.028 Enterococcus faecalis 1
26358281 10.1016/j.bmc.2015.08.028 Human immunodeficiency virus 1 1
26358281 10.1016/j.bmc.2015.08.028 HT-29 1
25128665 10.1016/j.ejmech.2014.08.017 NON-PROTEIN TARGET 1
25128665 10.1016/j.ejmech.2014.08.017 No relevant target 1
27584935 10.1021/acs.jnatprod.6b00224 Cryptococcus neoformans 1
15217276 10.1021/np034051w ADMET 1
31255927 10.1016/j.ejmech.2019.06.034 Prostaglandin G/H synthase 1 1
31255927 10.1016/j.ejmech.2019.06.034 Prostaglandin G/H synthase 2 1
31255927 10.1016/j.ejmech.2019.06.034 Unchecked 1

Data from ChEMBL 36 via Core Engine