Compound Detail
CHEMBL5209341
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C/C=C(\C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(C)/C=C/C[C@H](C)/C=C/c1oc(OC)c(C)c(=O)c1C
Basic Information
| ChEMBL ID | CHEMBL5209341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUWRGLWOOQKCCY-CIUVLDRTSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
3.59
ALogP
9
HBA
4
HBD
138.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.65 | 5.65 | 2220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against human MDA-MB-435 cells assessed as inhibition of cell proli... | 34852194 |
| NCI-H460 | IC50 | = | 660.0 | nM | 6.18 | Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... | 34852194 |
| A549 | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... | 34852194 |
| MDA-MB-231 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... | 34852194 |
| Huh-7 | IC50 | = | 1180.0 | nM | 5.93 | Cytotoxicity against human Huh-7 cells assessed as inhibition of cell proliferat... | 34852194 |
| HT-29 | IC50 | = | 2220.0 | nM | 5.65 | Cytotoxicity against human HT-29 cells assessed as inhibition of cell proliferat... | 34852194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34852194 | 10.1021/acs.jnatprod.1c00901 | MDA-MB-231 | 1 |
| 34852194 | 10.1021/acs.jnatprod.1c00901 | HT-29 | 1 |
| 34852194 | 10.1021/acs.jnatprod.1c00901 | Huh-7 | 1 |
| 34852194 | 10.1021/acs.jnatprod.1c00901 | NCI-H460 | 1 |
| 34852194 | 10.1021/acs.jnatprod.1c00901 | A549 | 1 |
| 34852194 | 10.1021/acs.jnatprod.1c00901 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine