Detailed information for compound 444550
Basic information
Technical information
- Name: Unnamed compound
- MW: 391.473 | Formula: C22H28F3N3
-
H donors: 1
H acceptors: 2
LogP: 6.68
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ncc(c(n1)NC1CCC(CC1)C(C)(C)C)c1ccc(cc1)C(F)(F)F
- InChi: 1S/C22H28F3N3/c1-14-26-13-19(15-5-7-17(8-6-15)22(23,24)25)20(27-14)28-18-11-9-16(10-12-18)21(2,3)4/h5-8,13,16,18H,9-12H2,1-4H3,(H,26,27,28)
- InChiKey: WIULKTRHEABVNF-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 |
|---|---|---|---|---|
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0449 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0449 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0449 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0449 | 1 | 1 |
| Onchocerca volvulus | 0.0449 | 1 | 1 | |
| Entamoeba histolytica | aldose reductase, putative | 0.0449 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.013 | 0 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Onchocerca volvulus | 0.0449 | 1 | 1 | |
| Onchocerca volvulus | 0.0449 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0449 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.013 | 0 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0449 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0449 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0449 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0449 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.013 | 0 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Brugia malayi | metabotropic GABA-B receptor subtype 2 | 0.0301 | 0.5363 | 0.5363 |
| Loa Loa (eye worm) | oxidoreductase | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0449 | 1 | 1 |
| Onchocerca volvulus | 0.0449 | 1 | 1 | |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0449 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0449 | 1 | 1 |
| Loa Loa (eye worm) | metabotropic GABA-B receptor subtype 2 | 0.0309 | 0.5604 | 0.5604 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0449 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0319 | 0.5922 | 0.5922 |
| Onchocerca volvulus | 0.0449 | 1 | 1 | |
| Echinococcus granulosus | aldehyde reductase | 0.0319 | 0.5922 | 0.5922 |
| Loa Loa (eye worm) | oxidoreductase | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0449 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0319 | 0.5922 | 0.5922 |
| Loa Loa (eye worm) | oxidoreductase | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0449 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0449 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0449 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Onchocerca volvulus | 0.0449 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0449 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.013 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0449 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0449 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0449 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0449 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0449 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0449 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0449 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Efficacy (functional) | = 28 % | Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding at 2.5 uM | ChEMBL. | 17884493 |
| Efficacy (functional) | = 28 % | Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding at 2.5 uM | ChEMBL. | 17884493 |
| Efficacy (functional) | = 32 % | Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding at 25 uM | ChEMBL. | 17884493 |
| Efficacy (functional) | = 32 % | Activity at GABAB 1b/2 receptor expressed in CHO-K1 cells assessed as effect on glutamate-induced [35S]GTPgammaS binding at 25 uM | ChEMBL. | 17884493 |
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
No external resources registered for this compound
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.