Compound Detail
CHEMBL482581
ESCULIN Enter ChEMBL ID:
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O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
Basic Information
| ChEMBL ID | CHEMBL482581 |
| Name | ESCULIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHCADAYNFIFUHF-TVKJYDDYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
340.3
MW (Da)
-1.32
ALogP
9
HBA
5
HBD
149.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 2.78
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha amylase CHEMBL6066863 | IC50 | 2.78 | 2.78 | 1670000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha amylase | IC50 | = | 1670000.0 | nM | 2.78 | Inhibition of alpha-amylase (unknown origin) relative to control | 26395057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35835380 | 10.1016/j.bmcl.2022.128886 | i-motif DNA | 12 |
| 35835380 | 10.1016/j.bmcl.2022.128886 | quadruplex DNA | 6 |
| 34758374 | 10.1016/j.bmcl.2021.128445 | Macrophage migration inhibitory factor | 6 |
| 9083481 | 10.1021/jm960754h | Human immunodeficiency virus type 1 integrase | 4 |
| 35835380 | 10.1016/j.bmcl.2022.128886 | dsDNA | 3 |
| 29254644 | 10.1016/j.bmcl.2017.12.014 | Unchecked | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 11123983 | 10.1021/jm001028o | Amine oxidase [flavin-containing] A | 1 |
| 11123983 | 10.1021/jm001028o | Amine oxidase [flavin-containing] B | 1 |
| 1710653 | 10.1021/np50073a012 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 12444669 | 10.1021/np020023m | Prostaglandin G/H synthase 2 | 1 |
| 23069682 | 10.1016/j.ejmech.2012.09.007 | C6 | 1 |
| 23069682 | 10.1016/j.ejmech.2012.09.007 | NON-PROTEIN TARGET | 1 |
| 26395057 | 10.1016/j.bmc.2015.09.007 | Alpha amylase | 1 |
| 34758374 | 10.1016/j.bmcl.2021.128445 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine