Compound Detail
CHEMBL31839
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Sc3ccc(O)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL31839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMBVICULWBZMLW-DLTDCEFJSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.61
ALogP
9
HBA
2
HBD
103.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.1
IC50 1 meas. best 5.77
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 800.0 | nM | 6.1 | Evaluation for anti-HIV activity using T cell line (H9). | - |
| H9 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against H9 cell line | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10108-1 | H9 | 2 |
| 8691468 | 10.1021/jm9503052 | DNA topoisomerase II | 1 |
| - | 10.1016/S0960-894X(97)10108-1 | ADMET | 1 |
| 2167985 | 10.1021/jm00171a050 | ADMET | 1 |
| 2167985 | 10.1021/jm00171a050 | DNA topoisomerase II | 1 |
| 2167985 | 10.1021/jm00171a050 | Nucleic Acid | 1 |
| 12014968 | 10.1021/jm0105427 | DNA topoisomerase II | 1 |
Data from ChEMBL 36 via Core Engine