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Compound Detail

CHEMBL511842

RUBROLIDE A
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O=C1C=C(c2cc(Br)c(O)c(Br)c2)/C(=C/c2cc(Br)c(O)c(Br)c2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511842
Name RUBROLIDE A
Phase Preclinical
Structure Type MOL
InChI Key RQFYDYMMVXKTBY-BNNQUZSASA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

595.9
MW (Da)
6.13
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.41
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H8Br4O4
MW 595.86
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.04

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.7 4.7 19800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19800.0 nM 4.7 Inhibition of human recombinant ALR2 17067167

Literature References

PubMed DOI Target Context # Activities
23145884 10.1021/np300544a Staphylococcus aureus 9
33496582 10.1021/acs.jnatprod.0c01248 Staphylococcus aureus 2
33496582 10.1021/acs.jnatprod.0c01248 HCT-116 1
17067167 10.1021/np0503698 Unchecked 1
33496582 10.1021/acs.jnatprod.0c01248 Bacillus subtilis 1
31967465 10.1021/acs.jnatprod.9b00968 Isocitrate lyase 1
31967465 10.1021/acs.jnatprod.9b00968 Sortase A 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
25666819 10.1016/j.bmcl.2015.01.013 Cystathionine beta-synthase 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
23145884 10.1021/np300544a Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine