Detailed information for compound 14769
Basic information
Technical information
- Name: Unnamed compound
- MW: 368.43 | Formula: C20H24N4O3
-
H donors: 2
H acceptors: 3
LogP: 4.16
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCc1ccc(cc1)N/N=C/1\CCC(n2c1ncc(c2=O)C(=O)O)C
- InChi: 1S/C20H24N4O3/c1-3-4-5-14-7-9-15(10-8-14)22-23-17-11-6-13(2)24-18(17)21-12-16(19(24)25)20(26)27/h7-10,12-13,22H,3-6,11H2,1-2H3,(H,26,27)/b23-17+
- InChiKey: OCXPTYNUTXSHBT-HAVVHWLPSA-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 |
|---|---|---|---|---|
| Onchocerca volvulus | Bile acid receptor homolog | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0027 | 0 | 0.5 |
| Brugia malayi | Ras-related protein R-Ras2 | 0.0111 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0027 | 0 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0027 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | ral, putative | 0.0111 | 1 | 0.5 |
| Trichomonas vaginalis | ras-dva small GTPase, putative | 0.0111 | 1 | 0.5 |
| Onchocerca volvulus | 0.0027 | 0 | 0.5 | |
| Loa Loa (eye worm) | Ras protein let-60 | 0.0111 | 1 | 1 |
| Trichomonas vaginalis | rheb, putative | 0.0111 | 1 | 0.5 |
| Entamoeba histolytica | Ras family GTPase | 0.0111 | 1 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0027 | 0 | 0.5 |
| Entamoeba histolytica | ras-1, putative | 0.0111 | 1 | 0.5 |
| Trichomonas vaginalis | GTP-binding protein rit, putative | 0.0111 | 1 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0027 | 0 | 0.5 |
| Trichomonas vaginalis | rap1 and, putative | 0.0111 | 1 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0027 | 0 | 0.5 |
| Trichomonas vaginalis | dexras1, putative | 0.0111 | 1 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0027 | 0 | 0.5 |
| Echinococcus granulosus | ras gtpase | 0.0111 | 1 | 1 |
| Echinococcus multilocularis | ras gtpase | 0.0111 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0027 | 0 | 0.5 |
| Entamoeba histolytica | Ras family GTPase | 0.0111 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 1.7 uM l-1 | Inhibition of histamine release from sensitized rat mast cells in vitro | ChEMBL. | 6183427 |
| ID50 (functional) | = 7.8 uM kg-1 | Inhibition of rat passive cutaneous anaphylaxis (PCA) reaction after intravenous administration | ChEMBL. | 6183427 |
| ID50 (functional) | = 100 uM kg-1 | Inhibition of rat passive cutaneous anaphylaxis(PCA) reaction was determined after oral administration | ChEMBL. | 6183427 |
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: CHEMBL275144
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.