Compound Detail
CHEMBL4649902
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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5cccc(c5)/C=C/CCC(=O)O[C@]35CO[C@@H]5C[C@@H]2O)C(C)=C1C4(C)C
Basic Information
| ChEMBL ID | CHEMBL4649902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQSJAUVLZZUXCQ-OBEFJUMPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
892.0
MW (Da)
4.52
ALogP
14
HBA
4
HBD
221.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1A9 CHEMBL614075 | IC50 | 7.89 | 7.89 | 12.9 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| 1A9/ptx-10 CHEMBL614509 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1A9 | IC50 | = | 12.9 | nM | 7.89 | Inhibition of growth in 1A9 cell line after 72 hrs | 17263521 |
| PC-3 | IC50 | = | 34.0 | nM | 7.47 | Cytotoxicity against PC3 cell line by MTT assay | 17263521 |
| 1A9/ptx-10 | IC50 | = | 157.0 | nM | 6.8 | Inhibition of growth in paclitaxel resistant 1A9-PTX10 F-beta-270V mutant cell l... | 17263521 |
| A2780 | IC50 | = | 680.0 | nM | 6.17 | Cytotoxicity against A2780 cell line | 17263521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17263521 | 10.1021/jm061071x | 1A9 | 3 |
| 17263521 | 10.1021/jm061071x | 1A9/ptx-10 | 2 |
| 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