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Compound Detail

CHEMBL2204154

CADIOLIDE B
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O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204154
Name CADIOLIDE B
Phase Preclinical
Structure Type MOL
InChI Key CJOZHMMQXWACBU-YPEHOIGNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

873.8
MW (Da)
8.61
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.14
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 C24H10Br6O6
MW 873.76
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.61

Activity Summary

IC50 2 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate lyase
CHEMBL5359
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate lyase IC50 = 61000.0 nM 4.21 Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhyd... 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