Detailed information for compound 1598701
Basic information
Technical information
- Name: Unnamed compound
- MW: 426.257 | Formula: C17H13BrFNO4S
-
H donors: 1
H acceptors: 4
LogP: 2.5
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)/C=C/1\CN(Cc2ccc(cc2F)Br)S(=O)(=O)c2c1cccc2
- InChi: 1S/C17H13BrFNO4S/c18-13-6-5-11(15(19)8-13)9-20-10-12(7-17(21)22)14-3-1-2-4-16(14)25(20,23)24/h1-8H,9-10H2,(H,21,22)/b12-7+
- InChiKey: LZDZXXPHCOCTTE-KPKJPENVSA-N
Network
Hover on a compound node to display the structore
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 1 | 1 |
| Echinococcus granulosus | Tubulin alpha 1 chain | 0.003 | 0.6102 | 0.2503 |
| Plasmodium falciparum | tubulin epsilon chain, putative | 0.003 | 0.6102 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | 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 |
| Loa Loa (eye worm) | tubulin beta-2A chain | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | alpha-tubulin | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | tubulin alpha 1C chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | tubulin alpha | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | Tubulin alpha 1 chain | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Plasmodium vivax | tubulin gamma chain, putative | 0.003 | 0.6102 | 0.5 |
| Echinococcus granulosus | tubulin alpha 3 chain | 0.003 | 0.6102 | 0.2503 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Echinococcus granulosus | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus granulosus | Tubulin alpha 1 chain | 0.003 | 0.6102 | 0.2503 |
| Mycobacterium ulcerans | oxidoreductase | 0.0038 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | 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 granulosus | alpha tubulin | 0.003 | 0.6102 | 0.2503 |
| Loa Loa (eye worm) | tubulin gamma chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus granulosus | hypothetical protein | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Echinococcus granulosus | tubulin subunit beta | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | tubulin alpha 1C chain | 0.003 | 0.6102 | 0.2503 |
| Brugia malayi | tubulin alpha chain - mouse | 0.003 | 0.6102 | 0.6102 |
| Echinococcus granulosus | tubulin alpha 1C chain | 0.003 | 0.6102 | 0.2503 |
| Trypanosoma brucei | epsilon tubulin | 0.003 | 0.6102 | 0.6102 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0038 | 1 | 1 |
| Brugia malayi | Tubulin alpha-2 chain | 0.003 | 0.6102 | 0.6102 |
| Loa Loa (eye worm) | tubulin beta-4 chain | 0.003 | 0.6102 | 0.6102 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0.6102 | 0.6102 |
| Brugia malayi | Tubulin alpha-2 chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | tubulin alpha 3 chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.6102 | 0.6102 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | Tubulin alpha 1 chain | 0.003 | 0.6102 | 0.2503 |
| Loa Loa (eye worm) | BEN-1 protein | 0.003 | 0.6102 | 0.6102 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.003 | 0.6102 | 0.6102 |
| 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 multilocularis | peroxisome assembly protein 26 | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | tubulin gamma 1 chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | tubulin epsilon chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | 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 | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | hypothetical protein | 0.003 | 0.6102 | 0.2503 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Loa Loa (eye worm) | tubulin beta-1 chain | 0.003 | 0.6102 | 0.6102 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Trypanosoma brucei | prostaglandin f synthase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.003 | 0.6102 | 0.2503 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0038 | 1 | 1 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Loa Loa (eye worm) | alpha-tubulin | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.003 | 0.6102 | 0.6102 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | tubulin alpha-1 chain, putative | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | tubulin alpha 3 chain | 0.003 | 0.6102 | 0.2503 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | tubulin subunit TubB | 0.003 | 0.6102 | 0.2503 |
| Schistosoma mansoni | aldo-keto reductase | 0.0038 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | tubulin beta 4A class IVa | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 1 chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | tubulin beta 1 chain | 0.003 | 0.6102 | 0.2503 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 1 | 1 |
| Trypanosoma brucei | tubulin gamma chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | tubulin subunit beta | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.003 | 0.6102 | 0.6102 |
| Toxoplasma gondii | aldose reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus granulosus | tubulin alpha 1C chain | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0038 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0.6102 | 0.6102 |
| Schistosoma mansoni | aldo-keto reductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.003 | 0.6102 | 0.6102 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0038 | 1 | 0.5 |
| Brugia malayi | beta-tubulin, identical | 0.003 | 0.6102 | 0.6102 |
| Echinococcus granulosus | tubulin alpha | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Brugia malayi | alpha-tubulin | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Trypanosoma brucei | epsilon tubulin | 0.003 | 0.6102 | 0.6102 |
| Plasmodium vivax | tubulin epsilon chain, putative | 0.003 | 0.6102 | 0.5 |
| Echinococcus granulosus | peroxisome assembly protein 26 | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.003 | 0.6102 | 0.6102 |
| Loa Loa (eye worm) | oxidoreductase | 0.0038 | 1 | 1 |
| Echinococcus granulosus | tubulin alpha 3 chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | aldo keto reductase | 0.0038 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 1 | 1 |
| Plasmodium vivax | tubulin alpha chain, putative | 0.003 | 0.6102 | 0.5 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.003 | 0.6102 | 0.6102 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0038 | 1 | 1 |
| Echinococcus granulosus | Tubulin alpha 1 chain | 0.003 | 0.6102 | 0.2503 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0038 | 1 | 1 |
| Plasmodium vivax | tubulin beta chain, putative | 0.003 | 0.6102 | 0.5 |
| Echinococcus granulosus | beta tubulin | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | tubulin subunit TubB | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | tubulin, putative | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0038 | 1 | 1 |
| Brugia malayi | tubulin alpha-2 chain | 0.003 | 0.6102 | 0.6102 |
| Trypanosoma brucei | epsilon tubulin | 0.003 | 0.6102 | 0.6102 |
| Loa Loa (eye worm) | beta-tubulin | 0.003 | 0.6102 | 0.6102 |
| Echinococcus granulosus | tubulin epsilon chain | 0.003 | 0.6102 | 0.2503 |
| Trypanosoma brucei | alpha tubulin | 0.003 | 0.6102 | 0.6102 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0.6102 | 0.6102 |
| Loa Loa (eye worm) | tubulin alpha chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0038 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | Tubulin alpha 1 chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Plasmodium vivax | tubulin alpha chain, putative | 0.003 | 0.6102 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0038 | 1 | 1 |
| Plasmodium falciparum | alpha tubulin 2 | 0.003 | 0.6102 | 0.5 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.003 | 0.6102 | 0.6102 |
| Brugia malayi | Tubulin beta-1 chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus granulosus | 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 |
| Brugia malayi | Tubulin alpha chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | tubulin, beta 4A class IVa | 0.003 | 0.6102 | 0.2503 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | tubulin gamma 1 chain | 0.003 | 0.6102 | 0.2503 |
| Plasmodium falciparum | tubulin beta chain | 0.003 | 0.6102 | 0.5 |
| Echinococcus granulosus | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Trypanosoma brucei | alpha tubulin | 0.003 | 0.6102 | 0.6102 |
| Trypanosoma brucei | alpha tubulin | 0.003 | 0.6102 | 0.6102 |
| Brugia malayi | Tubulin gamma chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | aldo keto reductase | 0.0038 | 1 | 1 |
| Echinococcus multilocularis | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0038 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0.6102 | 0.6102 |
| Loa Loa (eye worm) | tubulin alpha chain | 0.003 | 0.6102 | 0.6102 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 1 | 1 |
| Loa Loa (eye worm) | tubulin alpha-2 chain | 0.003 | 0.6102 | 0.6102 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | tubulin alpha chain | 0.003 | 0.6102 | 0.2503 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.003 | 0.6102 | 0.2503 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0038 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0038 | 1 | 1 |
| Onchocerca volvulus | 0.0038 | 1 | 1 | |
| Trypanosoma brucei | alpha tubulin | 0.003 | 0.6102 | 0.6102 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.003 | 0.6102 | 0.6102 |
| Plasmodium falciparum | tubulin gamma chain | 0.003 | 0.6102 | 0.5 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.003 | 0.6102 | 0.6102 |
| Plasmodium falciparum | alpha tubulin 1 | 0.003 | 0.6102 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.11 uM | Inhibition of Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate after 10 mins by UV/VIS double spectrophotometric analysis | ChEMBL. | 22036211 |
| IC50 (binding) | > 10 uM | Inhibition of Wistar rat kidney ALR1 using D-glucuronate as substrate after 10 mins by UV/VIS double spectrophotometric analysis | ChEMBL. | 22036211 |
| Inhibition (binding) | = 11 % | Inhibition of Wistar rat kidney ALR1 using D-glucuronate as substrate at 10 uM after 10 mins by UV/VIS double spectrophotometric analysis | ChEMBL. | 22036211 |
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: CHEMBL1927017
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.