Compound Detail
CHEMBL3823910
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C=C[C@]1(C)C[C@H](OC(=O)C(=C)COC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O
Basic Information
| ChEMBL ID | CHEMBL3823910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLZLTKSJSINXLC-NPGRCNIMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
2.08
ALogP
7
HBA
0
HBD
96.0
PSA (Ų)
0.22
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.53 | 5.53 | 2950.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2950.0 | nM | 5.53 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 27311895 |
| MDA-MB-231 | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferation activity against human MDA-MB-231 cells assessed as reduction ... | 27311895 |
| HeLa | IC50 | = | 4160.0 | nM | 5.38 | Antiproliferation activity against human HeLa cells assessed as reduction in cel... | 27311895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27311895 | 10.1016/j.bmcl.2016.06.009 | A549 | 1 |
| 27311895 | 10.1016/j.bmcl.2016.06.009 | HeLa | 1 |
| 27311895 | 10.1016/j.bmcl.2016.06.009 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine