Compound Detail
CHEMBL4638280
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COC(=O)C1=C(c2ccc(O)c(Br)c2)C(=O)[C@](c2ccc(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL4638280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPAFYOFJIGKWIM-VWLOTQADSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
746.0
MW (Da)
5.92
ALogP
7
HBA
3
HBD
121.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate lyase CHEMBL5359 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate lyase | IC50 | = | 47000.0 | nM | 4.33 | 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