Compound Detail
CHEMBL5631846
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C=C(COC)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 | CHEMBL5631846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNKPXMQTSQXGBY-WRQGHVPGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
805.9
MW (Da)
2.05
ALogP
14
HBA
5
HBD
224.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 57.0 | nM | 7.24 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 37490800 |
| A2780 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 37490800 |
| HeLa | IC50 | = | 7000.0 | nM | 5.16 | 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 |
| 37490800 | 10.1016/j.ejmech.2023.115668 | MDA-MB-231 | 1 |
| 37490800 | 10.1016/j.ejmech.2023.115668 | HCC1806 | 1 |
| 37490800 | 10.1016/j.ejmech.2023.115668 | HCC1937 | 1 |
| 37490800 | 10.1016/j.ejmech.2023.115668 | BT-549 | 1 |
Data from ChEMBL 36 via Core Engine