Compound Detail
CHEMBL445601
4-O-DEMETHYLMANASSANTIN B Enter ChEMBL ID:
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COc1cc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc6c(c5)OCO6)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)ccc1O
Basic Information
| ChEMBL ID | CHEMBL445601 |
| Name | 4-O-DEMETHYLMANASSANTIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQSGIPAMJXWYGZ-NPIUFYBCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
702.8
MW (Da)
7.23
ALogP
11
HBA
3
HBD
134.5
PSA (Ų)
0.13
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.45
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Human gammaherpesvirus 4 CHEMBL613124 | EC50 | 5.45 | 5.45 | 3520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | IC50 | = | 30.0 | nM | 7.52 | Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs b... | 15165135 |
| Human gammaherpesvirus 4 | EC50 | = | 3520.0 | nM | 5.45 | Antiviral activity against EBV infected in human P3HR1 cells assessed as inhibit... | 24359277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15165135 | 10.1021/np030514m | Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | 4 |
| 15165135 | 10.1021/np030514m | Unchecked | 1 |
| 24359277 | 10.1021/np400757k | Unchecked | 1 |
| 24359277 | 10.1021/np400757k | ADMET | 1 |
| 24359277 | 10.1021/np400757k | Human gammaherpesvirus 4 | 1 |
Data from ChEMBL 36 via Core Engine