Detailed information for compound 1741668
Basic information
Technical information
- Name: Unnamed compound
- MW: 375.368 | Formula: C23H15F2NO2
-
H donors: 1
H acceptors: 2
LogP: 5.14
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccn(c1)c1cc(F)c(c(c1)F)O)c1ccc(cc1)c1ccccc1
- InChi: 1S/C23H15F2NO2/c24-20-12-19(13-21(25)23(20)28)26-11-10-18(14-26)22(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-14,28H
- InChiKey: XXMNFZCEHJUMAD-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 |
|---|---|---|---|
| Rattus norvegicus | Aldose reductase | Starlite/ChEMBL | 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 multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0074 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0.238 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0074 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0038 | 0.238 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0074 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Giardia lamblia | Aldose reductase | 0.0038 | 0.238 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 0.238 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.0038 | 0.238 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 0.238 | 0.238 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0038 | 0.238 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0074 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Onchocerca volvulus | 0.0074 | 1 | 1 | |
| Giardia lamblia | Aldose reductase | 0.0038 | 0.238 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0038 | 0.238 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 0.238 | 0.238 |
| Onchocerca volvulus | Peroxidase homolog | 0.0074 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0074 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0038 | 0.238 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0074 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.0074 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 0.238 | 0.238 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0074 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 0.238 | 0.238 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0074 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0074 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0038 | 0.238 | 0.5 |
| Onchocerca volvulus | 0.0074 | 1 | 1 | |
| Onchocerca volvulus | Dual oxidase homolog | 0.0074 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 0.238 | 0.238 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0038 | 0.238 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0038 | 0.238 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0074 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Echinococcus multilocularis | peroxidasin | 0.0074 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Echinococcus granulosus | peroxidasin | 0.0074 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0038 | 0.238 | 0.238 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0.238 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0038 | 0.238 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0038 | 0.238 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0074 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0074 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0074 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 0.238 | 0.238 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0074 | 1 | 1 |
| Onchocerca volvulus | 0.0074 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0074 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0074 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 0.238 | 0.238 |
| Schistosoma mansoni | peroxidasin | 0.0074 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0.238 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 0.238 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 0.238 | 0.238 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 0.238 | 0.238 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 2.3 uM | Inhibition of Fischer-344 rat lens ALR2 using D-glycuronate as substrate by spectrophotometry | ChEMBL. | 23312612 |
| IC50 (binding) | = 5.63 uM | Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry | ChEMBL. | 23312612 |
| Inhibition (binding) | = 72.85 % | Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate at 10' -5 M by spectrophotometry | ChEMBL. | 23312612 |
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: CHEMBL2312337
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.