Compound Detail
CHEMBL83801
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)OCc2ccc(OC(=O)NC(CCC(=O)O)C(=O)O)cc2)C(O)C(C)O1
Basic Information
| ChEMBL ID | CHEMBL83801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKVPZFZNRKWFJR-HGHOOVHBSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
850.8
MW (Da)
2.40
ALogP
16
HBA
8
HBD
311.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-361 CHEMBL614129 | IC50 | 6.94 | 6.6933 | 115.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.7 | hr | - |
| T1/2 | 2.207 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-361 | IC50 | = | 115.0 | nM | 6.94 | The compound was tested for intracellular cytotoxicity against MDA MB 361(mammar... | 10395490 |
| MDA-MB-361 | IC50 | = | 177.0 | nM | 6.75 | The compound was tested for extracellular cytotoxicity against MDA MB 361(mammar... | 10395490 |
| MDA-MB-361 | IC50 | = | 405.0 | nM | 6.39 | The compound was tested for intracellular cytotoxicity against MDA MB 361(mammar... | 10395490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10395490 | 10.1021/jm980696v | MDA-MB-361 | 3 |
| 10395490 | 10.1021/jm980696v | NON-PROTEIN TARGET | 3 |
| 10395490 | 10.1021/jm980696v | ADMET | 2 |
Data from ChEMBL 36 via Core Engine