Compound Detail
CHEMBL404914
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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCc4ccc(NC(=O)O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL404914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTDXOCQCQZRKRM-QNHLZKRYSA-M |
| Parent Compound | CHEMBL1207428 |
| Active Moiety | CHEMBL1207428 |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1221.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OVCAR-3 CHEMBL614213 | IC50 | 8.96 | 8.265 | 1.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OVCAR-3 | IC50 | = | 1.1 | nM | 8.96 | Cytotoxicity against human OVCAR-3 cells in presence of beta-glucuronidase | 17419065 |
| OVCAR-3 | IC50 | = | 27.0 | nM | 7.57 | Cytotoxicity against human OVCAR-3 cells | 17419065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17419065 | 10.1016/j.bmc.2007.03.041 | OVCAR-3 | 2 |
| 17419065 | 10.1016/j.bmc.2007.03.041 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine