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Compound Detail

CHEMBL5174986

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COc1ccc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174986
Phase Preclinical
Structure Type MOL
InChI Key BUASMDFAABXGMH-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.09
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O6
MW 368.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 1.80

Activity Summary

IC50 9 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 5.17 5.17 6800.0 1
Trichophyton rubrum
CHEMBL612649
 IC50 4.91 4.91 12200.0 1
Enterococcus faecium
CHEMBL357
 IC50 4.89 4.89 12800.0 1
Cryptococcus neoformans
CHEMBL365
 IC50 4.87 4.87 13600.0 1
Candida albicans
CHEMBL366
 IC50 4.57 4.57 26900.0 1
A-375
CHEMBL613859
 IC50 4.23 4.23 58400.0 1
HaCaT
CHEMBL614392
 IC50 4.16 4.16 69800.0 1
HCT-116
CHEMBL394
 IC50 4.06 4.06 87500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 6800.0 nM 5.17 Antibacterial activity against methicillin-resistant Staphylococcus aureus asses... 35271771
Trichophyton rubrum IC50 = 12200.0 nM 4.91 Antifungal activity against Trichophyton rubrum assessed as fungal growth inhibi... 35271771
Enterococcus faecium IC50 = 12800.0 nM 4.89 Antibacterial activity against Enterococcus faecium assessed as bacterial growth... 35271771
Cryptococcus neoformans IC50 = 13600.0 nM 4.87 Antifungal activity against Cryptococcus neoformans assessed as fungal growth in... 35271771
Candida albicans IC50 = 26900.0 nM 4.57 Antifungal activity against Candida albicans assessed as fungal growth inhibitio... 35271771
A-375 IC50 = 58400.0 nM 4.23 Cytotoxicity against human A-375 cells assessed as reduction in cell viability i... 35271771
HaCaT IC50 = 69800.0 nM 4.16 Cytotoxicity against human HaCaT cells assessed as reduction in cell viability i... 35271771
HCT-116 IC50 = 87500.0 nM 4.06 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 35271771

Literature References

PubMed DOI Target Context # Activities
35271771 10.1021/acs.jnatprod.1c01035 ADMET 8
35271771 10.1021/acs.jnatprod.1c01035 Staphylococcus aureus 1
35271771 10.1021/acs.jnatprod.1c01035 Enterococcus faecium 1
35271771 10.1021/acs.jnatprod.1c01035 Candida albicans 1
35271771 10.1021/acs.jnatprod.1c01035 Cryptococcus neoformans 1
35271771 10.1021/acs.jnatprod.1c01035 Trichophyton rubrum 1
35271771 10.1021/acs.jnatprod.1c01035 A-375 1
35271771 10.1021/acs.jnatprod.1c01035 HCT-116 1
35271771 10.1021/acs.jnatprod.1c01035 MDA-MB-231 1
35271771 10.1021/acs.jnatprod.1c01035 HaCaT 1

Data from ChEMBL 36 via Core Engine