Compound Detail
CHEMBL5632054
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C=C(CO)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5632054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEMDVBBSUDEUGC-GBMYMWMNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
791.9
MW (Da)
1.40
ALogP
14
HBA
6
HBD
235.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1420.0 | nM | 5.85 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 37490800 |
| A2780 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 37490800 |
| HeLa | IC50 | = | 29000.0 | nM | 4.54 | Antiproliferative activity against human HeLa cells overexpressing betaIII-tubul... | 37490800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37490800 | 10.1016/j.ejmech.2023.115668 | Tubulin | 9 |
| 37490800 | 10.1016/j.ejmech.2023.115668 | Unchecked | 2 |
| 37490800 | 10.1016/j.ejmech.2023.115668 | HeLa | 2 |
| 37490800 | 10.1016/j.ejmech.2023.115668 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine