Compound Detail
CHEMBL3342627
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O=C1C[C@@H](O)[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@@H]1O[C@@H]1[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL3342627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEHDWPXNIOFWQB-XIZHOQIMSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
384.3
MW (Da)
-0.35
ALogP
8
HBA
3
HBD
121.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.77 | 5.5767 | 1700.0 | 3 |
| A549 CHEMBL392 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human HCT8 cells by MTT assay | 25237727 |
| A549 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human A549 cells by MTT assay | 25237727 |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human Bel7402 cells by MTT assay | 25237727 |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human BGC823 cells by MTT assay | 25237727 |
| A2780 | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human A2780 cells by MTT assay | 25237727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25237727 | 10.1021/np400988a | NON-PROTEIN TARGET | 3 |
| 25237727 | 10.1021/np400988a | Xanthomonas vesicatoria | 1 |
| 25237727 | 10.1021/np400988a | Pseudomonas | 1 |
| 25237727 | 10.1021/np400988a | Ralstonia solanacearum | 1 |
| 25237727 | 10.1021/np400988a | Staphylococcus haemolyticus | 1 |
| 25237727 | 10.1021/np400988a | Agrobacterium tumefaciens | 1 |
| 25237727 | 10.1021/np400988a | Bacillus subtilis | 1 |
| 25237727 | 10.1021/np400988a | A549 | 1 |
| 25237727 | 10.1021/np400988a | A2780 | 1 |
| 25237727 | 10.1021/np400988a | Pyricularia oryzae | 1 |
Data from ChEMBL 36 via Core Engine