Compound Detail
CHEMBL450376
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O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL450376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKDNTEQLKGYZHT-JSAIFSMWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
786.6
MW (Da)
0.69
ALogP
22
HBA
13
HBD
377.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Microcystis aeruginosa CHEMBL612942 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Dolichospermum flos-aquae CHEMBL614614 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Microcystis aeruginosa | IC50 | = | 3700.0 | nM | 5.43 | Antialgal activity against Microcystis aeruginosa NIES 44 after 24 hrs by fluoro... | - |
| Dolichospermum flos-aquae | IC50 | = | 9500.0 | nM | 5.02 | Antialgal activity against Anabaena flos-aquae NIES 73 after 48 hrs by fluoropho... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1021/np50066a004 | Microcystis aeruginosa | 1 |
| - | 10.1021/np50066a004 | Dolichospermum flos-aquae | 1 |
Data from ChEMBL 36 via Core Engine