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Compound Detail

CHEMBL470981

EGONOL
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COc1cc(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470981
Name EGONOL
Phase Preclinical
Structure Type MOL
InChI Key VOLZBKQSLGCZGC-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.76
ALogP
5
HBA
1
HBD
61.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18O5
MW 326.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.69

Activity Summary

EC50 4 meas. best 5.62
IC50 4 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 5.62 5.62 2380.0 1
CCRF-CEM
CHEMBL382
 IC50 5.24 5.24 5750.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.12 5.12 7502.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.01 5.01 9780.0 1
CCRF-CEM
CHEMBL382
 EC50 4.61 4.61 24700.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.59 4.59 25436.0 1
ADR5000 cell line
CHEMBL614266
 EC50 4.57 4.57 26780.0 1
Fatty acid synthase
CHEMBL4158
 IC50 4.04 4.04 91070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 2380.0 nM 5.62 Antiviral activity against GFP-fused Human cytomegalovirus AD169 infected in pri... 29887512
CCRF-CEM IC50 = 5750.0 nM 5.24 Cytotoxicity against human CCRF-CEM cells by resazurin assay 24561670
Plasmodium falciparum EC50 = 7502.0 nM 5.12 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 29887512
NON-PROTEIN TARGET IC50 = 9780.0 nM 5.01 Cytotoxicity against human multidrug-resistant CEM/ADR5000 cells expressing p-gl... 24561670
CCRF-CEM EC50 = 24700.0 nM 4.61 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 29887512
Plasmodium falciparum IC50 = 25436.0 nM 4.59 Antimalarial activity against Plasmodium falciparum 3D7 assessed as growth inhib... 24561670
ADR5000 cell line EC50 = 26780.0 nM 4.57 Cytotoxicity against human CEM/ADR5000 cells over-expressing P-gp assessed as re... 29887512
Fatty acid synthase IC50 = 91070.0 nM 4.04 Inhibition of FAS 20817450

Literature References

PubMed DOI Target Context # Activities
21939219 10.1021/np200308j Acetylcholinesterase 4
24561670 10.1016/j.ejmech.2014.01.043 CCRF-CEM 2
29887512 10.1016/j.bmc.2018.05.041 Human betaherpesvirus 5 1
18321718 10.1016/j.bmc.2008.02.057 Staphylococcus aureus 1
29887512 10.1016/j.bmc.2018.05.041 Plasmodium falciparum 1
29887512 10.1016/j.bmc.2018.05.041 ADR5000 cell line 1
29887512 10.1016/j.bmc.2018.05.041 CCRF-CEM 1
27765509 10.1016/j.bmcl.2016.10.013 NON-PROTEIN TARGET 1
26483135 10.1016/j.bmcl.2015.10.020 RAW264.7 1
24561670 10.1016/j.ejmech.2014.01.043 Plasmodium falciparum 1
24561670 10.1016/j.ejmech.2014.01.043 NON-PROTEIN TARGET 1
21251840 10.1016/j.bmc.2010.12.044 Escherichia coli 1
21251840 10.1016/j.bmc.2010.12.044 Candida albicans 1
21251840 10.1016/j.bmc.2010.12.044 Bacillus subtilis 1
21251840 10.1016/j.bmc.2010.12.044 Staphylococcus aureus 1
20817450 10.1016/j.bmcl.2010.08.061 Fatty acid synthase 1
14987072 10.1021/np030372w NON-PROTEIN TARGET 1
18321718 10.1016/j.bmc.2008.02.057 Escherichia coli 1
18321718 10.1016/j.bmc.2008.02.057 Candida albicans 1
18321718 10.1016/j.bmc.2008.02.057 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine