Compound Detail
CHEMBL4557794
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O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
Basic Information
| ChEMBL ID | CHEMBL4557794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OASOWVSDFOIYRU-IUGSOHPGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
940.7
MW (Da)
1.69
ALogP
26
HBA
15
HBD
444.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Anthrax toxin receptor 2 CHEMBL4296326 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Anthrax toxin receptor 2 | IC50 | = | 132.0 | nM | 6.88 | Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/... | 30964669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964669 | 10.1021/acs.jmedchem.8b01988 | Anthrax toxin receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine