Compound Detail
CHEMBL4559378
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COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)cc(O)c(C(C)=O)c2O)c(O)c1C(C)=O
Basic Information
| ChEMBL ID | CHEMBL4559378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZDPUTBFDTXICK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
5.32
ALogP
8
HBA
5
HBD
144.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| KB CHEMBL398 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 4900.0 | nM | 5.31 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31550158 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Antiproliferative activity against P-gp overexpressing human KBVIN cells assesse... | 31550158 |
| KB | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 31550158 |
| MDA-MB-231 | IC50 | = | 5800.0 | nM | 5.24 | Antiproliferative activity against triple-negative human MDA-MB-231 cells assess... | 31550158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31550158 | 10.1021/acs.jnatprod.9b00596 | A549 | 1 |
| 31550158 | 10.1021/acs.jnatprod.9b00596 | MDA-MB-231 | 1 |
| 31550158 | 10.1021/acs.jnatprod.9b00596 | KB | 1 |
| 31550158 | 10.1021/acs.jnatprod.9b00596 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine