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Compound Detail

CHEMBL2204150

CADIOLIDE C
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O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204150
Name CADIOLIDE C
Phase Preclinical
Structure Type MOL
InChI Key KKSJLDNZJFUGNY-SWNXQHNESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

716.0
MW (Da)
7.09
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H12Br4O6
MW 715.97
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.73

Activity Summary

IC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate lyase
CHEMBL5359
 IC50 4.77 4.77 17000.0 1
Sortase A
CHEMBL5362
 IC50 4.23 4.23 59000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate lyase IC50 = 17000.0 nM 4.77 Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhyd... 31967465
Sortase A IC50 = 59000.0 nM 4.23 Inhibition of Staphylococcus aureus sortase A 31967465

Literature References

PubMed DOI Target Context # Activities
23145884 10.1021/np300544a Staphylococcus aureus 9
25913865 10.1016/j.bmc.2015.04.010 Escherichia coli 2
25913865 10.1016/j.bmc.2015.04.010 Bacillus cereus 1
31967465 10.1021/acs.jnatprod.9b00968 Isocitrate lyase 1
31967465 10.1021/acs.jnatprod.9b00968 Klebsiella pneumoniae 1
31967465 10.1021/acs.jnatprod.9b00968 Proteus hauseri 1
31967465 10.1021/acs.jnatprod.9b00968 Salmonella enterica 1
31967465 10.1021/acs.jnatprod.9b00968 Enterococcus faecium 1
31967465 10.1021/acs.jnatprod.9b00968 Enterococcus faecalis 1
31967465 10.1021/acs.jnatprod.9b00968 Staphylococcus aureus 1
25913865 10.1016/j.bmc.2015.04.010 Bacillus subtilis 1
25913865 10.1016/j.bmc.2015.04.010 Pectobacterium carotovorum 1
25913865 10.1016/j.bmc.2015.04.010 Staphylococcus aureus 1
25913865 10.1016/j.bmc.2015.04.010 Enterococcus faecalis 1
25913865 10.1016/j.bmc.2015.04.010 Salmonella typhi 1
23145884 10.1021/np300544a Escherichia coli 1
23145884 10.1021/np300544a Salmonella typhimurium 1
23145884 10.1021/np300544a Klebsiella pneumoniae 1
23145884 10.1021/np300544a Staphylococcus epidermidis 1
23145884 10.1021/np300544a Kocuria rhizophila 1

Data from ChEMBL 36 via Core Engine