Compound Detail
CHEMBL4525219
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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@]5([C@H](C)O)OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@@]31CO1)[C@@H]5O
Basic Information
| ChEMBL ID | CHEMBL4525219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUACSCLQRGEGOE-DMIOSSLZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
2.07
ALogP
9
HBA
2
HBD
124.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| HCC70 CHEMBL1075461 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 0.3 | nM | 9.52 | Cytotoxicity against human BT549 cells assessed as growth inhibition after 72 hr... | 30457333 |
| MDA-MB-231 | IC50 | = | 0.4 | nM | 9.4 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 30457333 |
| HCC70 | IC50 | = | 1.0 | nM | 9.0 | Cytotoxicity against human HCC70 cells assessed as growth inhibition after 72 hr... | 30457333 |
| MDA-MB-468 | IC50 | = | 3.0 | nM | 8.52 | Cytotoxicity against human MDA-MB-468 cells assessed as growth inhibition after ... | 30457333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30457333 | 10.1021/acs.jnatprod.8b00823 | BT-549 | 1 |
| 30457333 | 10.1021/acs.jnatprod.8b00823 | HCC70 | 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