Compound Detail
CHEMBL3105545
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COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(OC)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3105545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYXVAMLAJSGCDL-PLCQSOOISA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
6.32
ALogP
8
HBA
1
HBD
84.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
EC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Human gammaherpesvirus 4 CHEMBL613124 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha | IC50 | = | 20.0 | nM | 7.7 | Activation of HIF1 in human T47D cells | 31843464 |
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | IC50 | = | 320.0 | nM | 6.5 | Inhibition of HIF1 in human HEK293T cells transfected with pGL3-5HRE-VEGF and pR... | 26394152 |
| Human gammaherpesvirus 4 | EC50 | = | 1700.0 | nM | 5.77 | Antiviral activity against EBV infected in human P3HR1 cells assessed as inhibit... | 24359277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26394152 | 10.1021/acs.jmedchem.5b01220 | Hypoxia-inducible factor 1-alpha | 3 |
| 26394152 | 10.1021/acs.jmedchem.5b01220 | Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | 2 |
| 24359277 | 10.1021/np400757k | Unchecked | 1 |
| 24359277 | 10.1021/np400757k | ADMET | 1 |
| 24359277 | 10.1021/np400757k | Human gammaherpesvirus 4 | 1 |
| 26394152 | 10.1021/acs.jmedchem.5b01220 | HEK-293T | 1 |
| 26394152 | 10.1021/acs.jmedchem.5b01220 | Aryl hydrocarbon receptor nuclear translocator | 1 |
| 31843464 | 10.1016/j.bmc.2019.115235 | Hypoxia-inducible factor 1-alpha | 1 |
Data from ChEMBL 36 via Core Engine