Compound Detail
CHEMBL5631582
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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)CSC#N)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL5631582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDJMHQGVYXXNNM-ANYOQAFTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
806.9
MW (Da)
2.07
ALogP
15
HBA
5
HBD
239.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 15000.0 | nM | 4.82 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 37490800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37490800 | 10.1016/j.ejmech.2023.115668 | Tubulin | 8 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine