Compound Detail
CHEMBL1213875
AESCULTITANNIN B Enter ChEMBL ID:
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Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
Basic Information
| ChEMBL ID | CHEMBL1213875 |
| Name | AESCULTITANNIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYSRPHRKESMCPO-XDJXAWJCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
864.8
MW (Da)
4.24
ALogP
18
HBA
14
HBD
320.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Bacillus stearothermophilus alpha glucosidase-4 | 20568785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24461297 | 10.1016/j.bmcl.2013.12.098 | Sucrase-isomaltase, intestinal | 2 |
| 20568785 | 10.1021/np1002274 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine