Compound Detail
CHEMBL4639243
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COc1ccc(C[C@@]2(O)OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br
Basic Information
| ChEMBL ID | CHEMBL4639243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTPNFJXQSIEHSP-BKMJKUGQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
843.0
MW (Da)
7.20
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate lyase CHEMBL5359 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate lyase | IC50 | = | 63000.0 | nM | 4.2 | Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhyd... | 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