Compound Detail
CHEMBL3963585
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O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O
Basic Information
| ChEMBL ID | CHEMBL3963585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMTRIUFFDHMDKK-WTGUMLROSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
362.3
MW (Da)
1.92
ALogP
7
HBA
1
HBD
94.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.38 | 5.056 | 4200.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against HEK293T cells assessed as decrease in cell viability after ... | 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 | Salmonella enteritidis | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Bacillus spizizenii | 1 |
| 27560695 | 10.1021/acs.jnatprod.6b00639 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine