Detailed information for compound 321683
Basic information
Technical information
- Name: Unnamed compound
- MW: 400.448 | Formula: C20H20N2O5S
-
H donors: 3
H acceptors: 4
LogP: 1.94
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: OCC1OC(CC1O)n1cc(CSc2cccc3c2cccc3)c(=O)[nH]c1=O
- InChi: 1S/C20H20N2O5S/c23-10-16-15(24)8-18(27-16)22-9-13(19(25)21-20(22)26)11-28-17-7-3-5-12-4-1-2-6-14(12)17/h1-7,9,15-16,18,23-24H,8,10-11H2,(H,21,25,26)
- InChiKey: GBZMHGGBGYTDLM-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor family member nhr-6 | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0027 | 0.1185 | 0.1185 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0027 | 0.1185 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus granulosus | insulin growth factor 1 receptor beta | 0.0029 | 0.1505 | 0.1505 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | DR-78 | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.2869 | 0.2869 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.2869 | 0.2869 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0031 | 0.2014 | 0.2014 |
| Onchocerca volvulus | 0.0031 | 0.2014 | 0.2014 | |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | nuclear receptor RXR | 0.0035 | 0.2869 | 0.2869 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | zinc finger protein | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0065 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0065 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0035 | 0.2869 | 0.2869 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | Cytochrome P450 family protein | 0.0027 | 0.1185 | 0.1185 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.2869 | 0.2869 |
| Echinococcus granulosus | nuclear receptor nhr 48 | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | ephrin receptor | 0.0029 | 0.1505 | 0.1505 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | conserved hypotetical protein | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0065 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor nhr-48 | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | 0.0031 | 0.2014 | 0.2014 |
| Onchocerca volvulus | 0.0031 | 0.2014 | 0.2014 | |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | insulin growth factor 1 receptor beta | 0.0029 | 0.1505 | 0.1505 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0065 | 1 | 1 |
| Leishmania major | cytochrome p450-like protein | 0.0027 | 0.1185 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0065 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0035 | 0.2869 | 0.2869 |
| Loa Loa (eye worm) | nuclear hormone receptor | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0065 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0065 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0065 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0065 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0027 | 0.1185 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 4 group A | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0065 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0065 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0035 | 0.2869 | 0.2869 |
| Brugia malayi | nuclear receptor NHR-67 | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0065 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0035 | 0.2869 | 0.2869 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0065 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0065 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0065 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0027 | 0.1185 | 0.1185 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0027 | 0.1185 | 1 |
| Schistosoma mansoni | nuclear receptor | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | tailless protein | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0035 | 0.2869 | 0.2869 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | nuclear receptor NHR-67 | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0035 | 0.2869 | 0.2869 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0065 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | nuclear hormone receptor family member odr-7 | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0065 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0065 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0065 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0065 | 1 | 1 |
| Brugia malayi | nuclear receptor subfamily 1, group D, member 1, putative | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0065 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | orphan nuclear receptor NR2E1 | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0031 | 0.2014 | 0.2014 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0065 | 1 | 1 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0027 | 0.1185 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0065 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0035 | 0.2869 | 0.2869 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0065 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.2869 | 0.2869 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0027 | 0.1185 | 0.1185 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0065 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0065 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0031 | 0.2014 | 0.2014 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0065 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0065 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor nhr 48 | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0035 | 0.2869 | 0.2869 |
| Brugia malayi | hypothetical protein | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | nuclear hormone receptor | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0065 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0065 | 1 | 1 |
| Onchocerca volvulus | 0.0065 | 1 | 1 | |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0065 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0065 | 1 | 1 |
| Brugia malayi | ecdysone receptor | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0027 | 0.1185 | 0.1185 |
| Echinococcus granulosus | nuclear receptor subfamily 4 group A | 0.0031 | 0.2014 | 0.2014 |
| Echinococcus granulosus | thyroid hormone receptor alpha | 0.0031 | 0.2014 | 0.2014 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.2869 | 0.2869 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0065 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0035 | 0.2869 | 0.2869 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0031 | 0.2014 | 0.2014 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0065 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 500 uM | Inhibitory concentration of the compound against HeLa cell proliferation after 72 hours of incubation | ChEMBL. | 15582414 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: 405455
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.