Compound Detail
CHEMBL3956586
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Oc1ccc2c3c1[C@@H](O)[C@H]1O[C@H]1[C@]31Oc3cccc4c3[C@](C=C[C@@H]4O)(O2)O1
Basic Information
| ChEMBL ID | CHEMBL3956586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYUIJBSRPPKHNR-YIHIMSTHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
366.3
MW (Da)
1.62
ALogP
7
HBA
3
HBD
100.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.4 | 4.275 | 40200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 40200.0 | nM | 4.4 | Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 71000.0 | nM | 4.15 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 27560695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27560695 | 10.1021/acs.jnatprod.6b00639 | NON-PROTEIN TARGET | 5 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Escherichia coli | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Pseudomonas aeruginosa | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Bacillus spizizenii | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Staphylococcus aureus | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Salmonella enteritidis | 1 |
Data from ChEMBL 36 via Core Engine