Compound Detail
CHEMBL3121711
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OC[C@H]1O[C@H](OC(COc2cccc3ccccc23)COc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3121711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHDUJZRDNNTZBZ-PNHLWVRCSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
2.64
ALogP
8
HBA
4
HBD
117.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| CD209 antigen CHEMBL1795114 | IC50 | 4.4 | 4.39 | 40000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 58.0 | nM | 7.24 | Displacement of TM-PAA polymer from Escherichia coli FimH-CRD-Th-6-His expressed... | - |
| CD209 antigen | IC50 | = | 40000.0 | nM | 4.4 | Displacement of biotinylated HIV1 gp120 from DC-SIGN receptor carbohydrate recog... | 24556146 |
| CD209 antigen | IC50 | = | 42000.0 | nM | 4.38 | Antagonist activity at DC-SIGN-CRD (unknown origin) by competitive binding assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24556146 | 10.1016/j.ejmech.2014.01.047 | ADMET | 4 |
| 24556146 | 10.1016/j.ejmech.2014.01.047 | CD209 antigen | 2 |
| - | 10.1039/C4MD00093E | Type 1 fimbrin D-mannose specific adhesin | 2 |
| - | 10.1039/C4MD00093E | CD209 antigen | 1 |
| - | 10.1039/C4MD00093E | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine