Compound Detail
CHEMBL336253
ADOCIAQUINONE A Enter ChEMBL ID:
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C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=NCCS(=O)(=O)C1=C3O
Basic Information
| ChEMBL ID | CHEMBL336253 |
| Name | ADOCIAQUINONE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMMUEJLHMRZENL-QFIPXVFZSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
2.76
ALogP
7
HBA
1
HBD
114.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345 | IC50 | 6.7 | 5.945 | 200.0 | 2 |
| T47D CHEMBL614361 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| XRS6 CHEMBL614060 | IC50 | 4.11 | 4.11 | 78000.0 | 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 | = | 200.0 | nM | 6.7 | Inhibition of 1,10-phenanthroline-induced HIF1 activation in human T47D cells af... | 22938093 |
| T47D | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human T47D cells after 48 hrs by SRB assay | 22938093 |
| MDA-MB-231 | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay | 22938093 |
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs b... | 22938093 |
| HCT-116 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against HCT116 cells. | 7473578 |
| XRS6 | IC50 | = | 78000.0 | nM | 4.11 | Cytotoxicity against CHO cell line xrs6 | 7473578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22938093 | 10.1021/np3002892 | T47D | 5 |
| 22938093 | 10.1021/np3002892 | Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | 4 |
| 22938093 | 10.1021/np3002892 | Hep 3B2 | 2 |
| 7473578 | 10.1021/jm00022a016 | HCT-116 | 1 |
| 7473578 | 10.1021/jm00022a016 | XRS6 | 1 |
| 7473578 | 10.1021/jm00022a016 | DNA topoisomerase 2 | 1 |
| 7473578 | 10.1021/jm00022a016 | Unchecked | 1 |
| 22938093 | 10.1021/np3002892 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine