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Compound Detail

CHEMBL560417

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CCCCCc1c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560417
Phase Preclinical
Structure Type MOL
InChI Key DZLSXQDQGMAPKJ-GHRIWEEISA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
5.99
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H34O4
MW 374.52
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.97

Activity Summary

IC50 4 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 5.17 5.04 6700.0 2
Leishmania donovani
CHEMBL367
 IC50 4.37 4.37 42700.0 1
Pichia kudriavzevii
CHEMBL612841
 IC50 4.27 4.27 53400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 6700.0 nM 5.17 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 19344127
Staphylococcus aureus IC50 = 12200.0 nM 4.91 Antibacterial activity against Staphylococcus aureus ATCC 29213 by alamar blue a... 19344127
Leishmania donovani IC50 = 42700.0 nM 4.37 Antileishmanial activity against Leishmania donovani 19344127
Pichia kudriavzevii IC50 = 53400.0 nM 4.27 Antifungal activity against Candida krusei ATCC 6258 by alamar blue assay 19344127

Literature References

PubMed DOI Target Context # Activities
19344127 10.1021/np900067k Staphylococcus aureus 2
19344127 10.1021/np900067k Leishmania donovani 2
19344127 10.1021/np900067k Plasmodium falciparum 2
19344127 10.1021/np900067k Pichia kudriavzevii 1
19344127 10.1021/np900067k Candida albicans 1
19344127 10.1021/np900067k Escherichia coli 1
19344127 10.1021/np900067k Mycobacterium intracellulare 1
19344127 10.1021/np900067k Vero 1

Data from ChEMBL 36 via Core Engine