Compound Detail
CHEMBL373681
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CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@]34OC(=O)/C=C\Cc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@H]42)C(C)(C)C1=C3C
Basic Information
| ChEMBL ID | CHEMBL373681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URTYAXZWDMPCMW-KEFRENQOSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
877.9
MW (Da)
3.83
ALogP
14
HBA
4
HBD
221.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1A9/ptx-10 CHEMBL614509 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| 1A9 CHEMBL614075 | IC50 | 9.57 | 9.53 | 0.3 | 2 |
| A2780 CHEMBL614004 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| PC-3 CHEMBL390 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1A9/ptx-10 | IC50 | = | 0.13 | nM | 9.89 | Inhibition of growth in paclitaxel resistant 1A9-PTX10 F-beta-270V mutant cell l... | 17263521 |
| 1A9 | IC50 | = | 0.27 | nM | 9.57 | Inhibition of growth in epothilone A resistant 1A9-A8 T-beta-274I mutant cell li... | 17263521 |
| A2780 | IC50 | = | 0.3 | nM | 9.52 | Cytotoxicity against A2780 cell line | 17263521 |
| 1A9 | IC50 | = | 0.32 | nM | 9.49 | Inhibition of growth in 1A9 cell line after 72 hrs | 17263521 |
| PC-3 | IC50 | = | 2.5 | nM | 8.6 | Cytotoxicity against PC3 cell line by MTT assay | 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