Compound Detail
CHEMBL4647319
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O=C1C=C(c2cc(Br)c(O)c(Br)c2)C(=O)C1(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
Basic Information
| ChEMBL ID | CHEMBL4647319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMKVXDLGEFRVNK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
845.8
MW (Da)
7.90
ALogP
5
HBA
3
HBD
94.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate lyase CHEMBL5359 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| Sortase A CHEMBL5362 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate lyase | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhyd... | 31967465 |
| Sortase A | IC50 | = | 88000.0 | nM | 4.06 | Inhibition of Staphylococcus aureus sortase A | 31967465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31967465 | 10.1021/acs.jnatprod.9b00968 | Staphylococcus aureus | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | Enterococcus faecalis | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | Enterococcus faecium | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | Salmonella enterica | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | Proteus hauseri | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | Klebsiella pneumoniae | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | Sortase A | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | Isocitrate lyase | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | K562 | 1 |
| 31967465 | 10.1021/acs.jnatprod.9b00968 | A549 | 1 |
Data from ChEMBL 36 via Core Engine