Compound Detail
CHEMBL4516810
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CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@]4([C@H](C)O)OCC/C(=C\C(=O)O)[C@@H]4O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1
Basic Information
| ChEMBL ID | CHEMBL4516810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXRXTLHRXDOWKF-DMIOSSLZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
1.59
ALogP
9
HBA
4
HBD
155.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| HCC70 CHEMBL1075461 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human BT549 cells assessed as growth inhibition after 72 hr... | 30457333 |
| MDA-MB-231 | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 30457333 |
| HCC70 | IC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human HCC70 cells assessed as growth inhibition after 72 hr... | 30457333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30457333 | 10.1021/acs.jnatprod.8b00823 | HCC70 | 1 |
| 30457333 | 10.1021/acs.jnatprod.8b00823 | BT-549 | 1 |
| 30457333 | 10.1021/acs.jnatprod.8b00823 | MDA-MB-231 | 1 |
| 30457333 | 10.1021/acs.jnatprod.8b00823 | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine