Compound Detail
CHEMBL448780
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CC(=O)O[C@@]12COC1C[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)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)CN)C21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL448780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFURDUFDOBAHEP-PYEQDYSYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
760.8
MW (Da)
0.90
ALogP
15
HBA
6
HBD
250.5
PSA (Ų)
0.12
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2095182 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | IC50 | = | 51000.0 | nM | 4.29 | Tubulin interaction assessed as inhibition of cold-induced microtubule disassemb... | 17064914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064914 | 10.1016/j.bmc.2006.09.030 | Tubulin | 1 |
| 17064914 | 10.1016/j.bmc.2006.09.030 | KB | 1 |
Data from ChEMBL 36 via Core Engine