Compound Detail
CHEMBL4442596
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C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C\c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL4442596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMOHJUXDKSMQOG-FLMBUOSDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
724.7
MW (Da)
4.72
ALogP
14
HBA
6
HBD
222.7
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16100.0 | nM | 4.79 | Inhibition of yeast alpha-glucosidase pre-incubated for 10 mins followed by pNPG... | 30668111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30668111 | 10.1021/acs.jnatprod.8b00609 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine