Compound Detail
CHEMBL4762068
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3CCC(=O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL4762068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEYVSXCINGFXMS-ILPMSGFSSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
785.8
MW (Da)
1.00
ALogP
17
HBA
6
HBD
260.1
PSA (Ų)
0.17
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 5.87 | 5.87 | 1365.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.85 | 5.85 | 1405.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.81 | 5.81 | 1542.0 | 1 |
| MEL-JUSO CHEMBL1075501 | IC50 | 5.74 | 5.74 | 1809.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.73 | 5.73 | 1863.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.66 | 5.66 | 2213.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 1365.0 | nM | 5.87 | Cytotoxicity in human DU-145 cells assessed as reduction in cell viability incub... | 33064004 |
| K562 | IC50 | = | 1405.0 | nM | 5.85 | Cytotoxicity in human K562 cells assessed as reduction in cell viability incubat... | 33064004 |
| PC-3 | IC50 | = | 1542.0 | nM | 5.81 | Cytotoxicity in human PC-3 cells assessed as reduction in cell viability incubat... | 33064004 |
| MEL-JUSO | IC50 | = | 1809.0 | nM | 5.74 | Cytotoxicity in human MEL-JUSO cells assessed as reduction in cell viability inc... | 33064004 |
| HCT-116 | IC50 | = | 1863.0 | nM | 5.73 | Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... | 33064004 |
| U-87 MG | IC50 | = | 2213.0 | nM | 5.66 | Cytotoxicity in human U87 cells assessed as reduction in cell viability incubate... | 33064004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33064004 | 10.1021/acs.jmedchem.0c01191 | DNA | 2 |
| 39088428 | 10.1021/acs.jmedchem.4c00614 | ADMET | 2 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | Unchecked | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | K562 | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | MEL-JUSO | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | HCT-116 | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | PC-3 | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | DU-145 | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | U-87 MG | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | ADMET | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | DNA topoisomerase 2-alpha | 1 |
| 39088428 | 10.1021/acs.jmedchem.4c00614 | K562 | 1 |
Data from ChEMBL 36 via Core Engine