Detailed information for compound 1851227
Basic information
Technical information
- Name: Unnamed compound
- MW: 366.415 | Formula: C23H18N4O
-
H donors: 2
H acceptors: 2
LogP: 4.94
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=c1c(Cc2ccccc2)c([nH]n1c1nc2c([nH]1)cccc2)c1ccccc1
- InChi: 1S/C23H18N4O/c28-22-18(15-16-9-3-1-4-10-16)21(17-11-5-2-6-12-17)26-27(22)23-24-19-13-7-8-14-20(19)25-23/h1-14,26H,15H2,(H,24,25)
- InChiKey: AOLXMSFMEMCRMO-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | alkB, alkylation repair homolog 3 (E. coli) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Mycobacterium leprae | Conserved hypothetical protein | Get druggable targets OG5_134523 | All targets in OG5_134523 |
| Mycobacterium ulcerans | hypothetical protein | Get druggable targets OG5_134523 | All targets in OG5_134523 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | Get druggable targets OG5_134523 | All targets in OG5_134523 |
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0064 | 0.154 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0064 | 0.154 | 0.5 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.023 | 1 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.154 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0064 | 0.154 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0064 | 0.154 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0064 | 0.154 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0064 | 0.154 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0064 | 0.154 | 1 |
| Brugia malayi | ecdysteroid receptor | 0.0064 | 0.154 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.154 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0064 | 0.154 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0064 | 0.154 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0064 | 0.154 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0064 | 0.154 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0064 | 0.154 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0064 | 0.154 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0064 | 0.154 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0064 | 0.154 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0064 | 0.154 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.023 | 1 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0064 | 0.154 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0064 | 0.154 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0064 | 0.154 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0064 | 0.154 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0064 | 0.154 | 1 |
| Onchocerca volvulus | 0.0064 | 0.154 | 0.5 | |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.154 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0064 | 0.154 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0064 | 0.154 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0064 | 0.154 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0064 | 0.154 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0064 | 0.154 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.154 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0064 | 0.154 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0064 | 0.154 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0064 | 0.154 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 10 uM | Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis | ChEMBL. | 24461353 |
| Inhibition (binding) | = 2 % | Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate at 10 mM after 1 hr by RT-PCR analysis | ChEMBL. | 24461353 |
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: CHEMBL3145434
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.