Compound Detail
CHEMBL4649899
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COc1cccc(C(=O)O[C@H]2[C@@H]3[C@]45CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](C[C@]2(O)C3(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2CCCC(=O)O5)c1
Basic Information
| ChEMBL ID | CHEMBL4649899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNAGZIQTMYFFBM-MJZMOBIKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
910.0
MW (Da)
4.06
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 7.64 | 7.64 | 23.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 23.1 | nM | 7.64 | Cytotoxicity against A2780 cell line | 17263521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17263521 | 10.1021/jm061071x | A2780 | 1 |
| 17263521 | 10.1021/jm061071x | PC-3 | 1 |
| 17263521 | 10.1021/jm061071x | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine