Compound Detail
CHEMBL281692
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL281692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWZJVOYADMZDSO-LVEBQJTPSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
4.37
ALogP
8
HBA
2
HBD
95.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.62
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.62 | 6.62 | 240.0 | 2 |
| KB CHEMBL398 | IC50 | 6.17 | 5.655 | 670.0 | 2 |
| H9 CHEMBL614806 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.4 | 5.24 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 100.0 | nM | 7.0 | Evaluation for anti-HIV activity using T cell line (H9). | - |
| ADMET | IC50 | = | 240.0 | nM | 6.62 | Concentration required for 50% reduction in KB cell number after 3-day incubatio... | 1312600 |
| ADMET | IC50 | = | 240.0 | nM | 6.62 | Concentration required for 50% reduction in KB cell number after 3-day incubatio... | 1312601 |
| KB | IC50 | = | 670.0 | nM | 6.17 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 20187635 |
| H9 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against H9 cell line | - |
| NON-PROTEIN TARGET | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human KB1 cells after 72 hrs by MTT assay | 20187635 |
| KB | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human vincristine-resistant KB cells after 72 hrs by MTT as... | 20187635 |
| NON-PROTEIN TARGET | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human KB-7d cells after 72 hrs by MTT assay | 20187635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8182704 | 10.1021/jm00036a011 | Tumor Cell line | 26 |
| 1331331 | 10.1021/np50086a011 | DNA topoisomerase 2-alpha | 2 |
| 14987069 | 10.1021/np030373o | DNA topoisomerase 2-alpha | 2 |
| 20187635 | 10.1021/np900821e | KB | 2 |
| 2158562 | 10.1021/jm00167a013 | DNA topoisomerase II | 2 |
| 20187635 | 10.1021/np900821e | NON-PROTEIN TARGET | 2 |
| - | 10.1016/S0960-894X(97)10108-1 | H9 | 2 |
| - | 10.1016/S0960-894X(97)10108-1 | ADMET | 1 |
| 1312601 | 10.1021/jm00083a010 | ADMET | 1 |
| 11311065 | 10.1021/jm000377f | Human betaherpesvirus 5 | 1 |
| 11311065 | 10.1021/jm000377f | CAKI-1 | 1 |
| 11311065 | 10.1021/jm000377f | ADMET | 1 |
| 1312600 | 10.1021/jm00083a009 | Nucleic Acid | 1 |
| 1312600 | 10.1021/jm00083a009 | DNA topoisomerase II | 1 |
| 1312600 | 10.1021/jm00083a009 | ADMET | 1 |
| 2158562 | 10.1021/jm00167a013 | ADMET | 1 |
| 8691468 | 10.1021/jm9503052 | DNA topoisomerase II | 1 |
| 1662724 | 10.1021/jm00116a001 | Nucleic Acid | 1 |
| 1662724 | 10.1021/jm00116a001 | DNA topoisomerase II | 1 |
| 1662724 | 10.1021/jm00116a001 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine