Detailed information for compound 1257179
Basic information
Technical information
- Name: Unnamed compound
- MW: 279.333 | Formula: C18H17NO2
-
H donors: 1
H acceptors: 1
LogP: 3.83
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc2c(c1)c(=O)c(c([nH]2)C)Cc1ccccc1
- InChi: 1S/C18H17NO2/c1-12-15(10-13-6-4-3-5-7-13)18(20)16-11-14(21-2)8-9-17(16)19-12/h3-9,11H,10H2,1-2H3,(H,19,20)
- InChiKey: RHRWMMFFBSMFPK-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 |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable glycogen phosphorylase GlgP | 0.0045 | 0.3639 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.00112202 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.00112202 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | glycogen phosphorylase | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | glycogen phosphorylase | 0.0104 | 1 | 1 |
| Echinococcus granulosus | Glycosyl transferase family 35 | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.00112202 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.00112202 | 1 | 1 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.0104 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.00112202 | 1 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.00112202 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | Glycosyl transferase, family 35 | 0.0104 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.00112202 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.00112202 | 1 | 1 |
| Mycobacterium ulcerans | glycogen phosphorylase GlgP | 0.0045 | 0.3639 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.00112202 | 1 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.00112202 | 1 | 1 |
| Giardia lamblia | Glycogen phosphorylase | 0.0104 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.00112202 | 1 | 1 |
| Onchocerca volvulus | 0.00112202 | 1 | 0.5 | |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.0104 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.00112202 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | glycogen phosphorylase | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | glycogen phosphorylase | 0.0104 | 1 | 1 |
| Schistosoma mansoni | glycogen phosphorylase | 0.0045 | 0.3639 | 0.3639 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.0104 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.00112202 | 1 | 1 |
| Brugia malayi | ecdysteroid receptor | 0.00112202 | 1 | 1 |
| Onchocerca volvulus | Glycogen phosphorylase homolog | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.00112202 | 1 | 1 |
| Chlamydia trachomatis | glycogen phosphorylase | 0.0104 | 1 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.00112202 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.00112202 | 1 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.0104 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.00112202 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.00112202 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | glycogen phosphorylase | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.0104 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.00112202 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.00112202 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.00112202 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.00112202 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.00112202 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.00112202 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.00112202 | 1 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.0104 | 1 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.00112202 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.00112202 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.00112202 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.00112202 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 8950 nM | Antimalarial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum W2 infected in human A+ erythrocytes after 72 hrs by SYBR Green I assay | ChEMBL. | 20828199 |
| EC50 (ADMET) | > 23.7 uM | Cytotoxicity against mouse J774 cells | ChEMBL. | 20828199 |
| EC50 (functional) | = 23744 uM | Antimalarial activity against chloroquine, mefloquine, pyrimethamine and atovaquone-resistant Plasmodium falciparum TM90-C2B infected in human A+ erythrocytes after 72 hrs by SYBR Green I assay | ChEMBL. | 20828199 |
| Ratio EC50 (functional) | > 2.65 | Resistant index. ratio of EC50 for chloroquine, mefloquine, pyrimethamine and atovaquone-resistant Plasmodium falciparum TM90-C2B to EC50 for chloroquine and pyrimethamine-resistant Plasmodium falciparum W2 | ChEMBL. | 20828199 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 20828199 |
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: CHEMBL1257543
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.