Compound Detail
CHEMBL4469305
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O=C(OC[C@H]1OC(O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL4469305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJINLRBSXMOGAQ-PBSHIBCFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
788.6
MW (Da)
0.70
ALogP
22
HBA
13
HBD
377.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Anthrax toxin receptor 2 CHEMBL4296326 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Anthrax toxin receptor 2 | IC50 | = | 167.0 | nM | 6.78 | 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