Compound Detail
CHEMBL4528553
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C[C@@H](O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(O)cccc1C4=O
Basic Information
| ChEMBL ID | CHEMBL4528553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBUHDEKWYQCPLP-ZKZHQQDQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
0.95
ALogP
8
HBA
5
HBD
139.6
PSA (Ų)
0.21
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.7
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 0.02 | nM | 10.7 | Cytotoxicity against human A549 cells assessed as inhibition of cell viability i... | 31490685 |
| Jurkat | IC50 | = | 0.24 | nM | 9.62 | Cytotoxicity against human Jurkat cells assessed as inhibition of cell viability... | 31490685 |
| SK-BR-3 | IC50 | = | 0.86 | nM | 9.07 | Cytotoxicity against human SKBR3 cells assessed as inhibition of cell viability ... | 31490685 |
| Caco-2 | IC50 | = | 3.4 | nM | 8.47 | Cytotoxicity against human Caco2 cells assessed as inhibition of cell viability ... | 31490685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31490685 | 10.1021/acs.jnatprod.9b00229 | Staphylococcus aureus | 4 |
| 31490685 | 10.1021/acs.jnatprod.9b00229 | SK-BR-3 | 3 |
| 31490685 | 10.1021/acs.jnatprod.9b00229 | Caco-2 | 2 |
| 31490685 | 10.1021/acs.jnatprod.9b00229 | Jurkat | 1 |
| 31490685 | 10.1021/acs.jnatprod.9b00229 | A549 | 1 |
| 31490685 | 10.1021/acs.jnatprod.9b00229 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine