Compound Detail
CHEMBL3098861
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COc1cc(C[C@@H]2COC(=O)[C@@]2(Cc2ccc(O)c(OC)c2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL3098861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAVQULWQXQRTKS-QDYGYTTASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.5
MW (Da)
-0.37
ALogP
12
HBA
6
HBD
184.6
PSA (Ų)
0.23
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.38 | 4.38 | 41200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 41200.0 | nM | 4.38 | Inhibition of Streptococcus mutans OMZ65 recombinant sortase A delta-40 mutant u... | 24360605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24360605 | 10.1016/j.bmcl.2013.12.006 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine