Detailed information for compound 85313
Basic information
Technical information
- Name: Unnamed compound
- MW: 471.452 | Formula: C23H16F3N3O3S
-
H donors: 1
H acceptors: 4
LogP: 4.65
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)Cn1nc2c3ccccc3CCc2c(c1=O)Cc1nc2c(s1)ccc(c2)C(F)(F)F
- InChi: 1S/C23H16F3N3O3S/c24-23(25,26)13-6-8-18-17(9-13)27-19(33-18)10-16-15-7-5-12-3-1-2-4-14(12)21(15)28-29(22(16)32)11-20(30)31/h1-4,6,8-9H,5,7,10-11H2,(H,30,31)
- InChiKey: WDSIURMLIZMUHJ-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 |
|---|---|---|---|
| Bos taurus | Aldose reductase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0038 | 1 | 1 |
| Plasmodium falciparum | protein kinase, putative | 0.0034 | 0 | 0.5 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0038 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0038 | 1 | 0.5 |
| Plasmodium falciparum | tyrosine kinase-like protein | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0038 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0038 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0038 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0038 | 1 | 1 |
| Plasmodium vivax | tyrosine kinase-like protein, putative | 0.0034 | 0 | 0.5 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Schistosoma mansoni | pol-related | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 1 | 1 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Toxoplasma gondii | aldose reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0038 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Plasmodium falciparum | protein kinase, putative | 0.0034 | 0 | 0.5 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0038 | 1 | 1 |
| Plasmodium vivax | protein kinase, putative | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0038 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Plasmodium falciparum | protein kinase, putative | 0.0034 | 0 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Plasmodium falciparum | tyrosine kinase-like protein | 0.0034 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0038 | 1 | 1 |
| Plasmodium vivax | tyrosine kinase-like protein, putative | 0.0034 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.15 uM | Tested for inhibition of bovine lens Aldose reductase (ALR2), expressed as IC50 | ChEMBL. | No reference |
| IC50 (binding) | = 0.15 uM | Tested for inhibition of bovine lens Aldose reductase (ALR2), expressed as IC50 | ChEMBL. | No reference |
| IC50 (binding) | = 17 uM | Inhibitory activity of compound against modified enzyme form of S-glutathionyl Aldose reductase | ChEMBL. | No reference |
| IC50 (binding) | = 17 uM | Inhibitory activity of compound against modified enzyme form of S-glutathionyl Aldose reductase | ChEMBL. | No reference |
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: CHEMBL418106
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.