Detailed information for compound 1591620

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.333 | Formula: C18H18O5
  • H donors: 2 H acceptors: 3 LogP: 3.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(O)ccc1/C=C/C(=O)OCCc1ccc(cc1)O
  • InChi: 1S/C18H18O5/c1-22-17-12-16(20)8-4-14(17)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
  • InChiKey: AKAIRMMKNJSGAT-WEVVVXLNSA-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
Homo sapiens aldo-keto reductase family 1, member B1 (aldose reductase) Starlite/ChEMBL References
Homo sapiens aldo-keto reductase family 1, member B10 (aldose reductase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei prostaglandin f synthase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma japonicum ko:K00011 aldehyde reductase [EC1.1.1.21], putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei gambiense aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni pol-related Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani prostaglandin f2-alpha synthase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma japonicum IPR001395,Aldo/keto reductase,domain-containing Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldehyde reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana prostaglandin f2-alpha synthase Get druggable targets OG5_126583 All targets in OG5_126583
Giardia lamblia Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei gambiense prostaglandin f synthase. putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldehyde reductase Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans see also nonallelic CaP19.2244 Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium leprae Conserved hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium leprae PROBABLE OXIDOREDUCTASE Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma cruzi aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium ulcerans oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Neospora caninum Oxidoreductase, aldo/keto reductase family, related Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma congolense aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Toxoplasma gondii aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma congolense prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans see also nonallelic CaP19.2244 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Giardia lamblia Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani aldehyde reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma cruzi aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved protein aldo-keto reductase family 1, member B1 (aldose reductase) 316 aa 325 aa 24.6 %
Mycobacterium tuberculosis Conserved protein aldo-keto reductase family 1, member B10 (aldose reductase) 316 aa 331 aa 22.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0954 0.3358 0.3358
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0161 0.0324 0.0965
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.269 1 1
Brugia malayi Carboxylesterase family protein 0.0954 0.3358 0.3358
Loa Loa (eye worm) carboxylesterase 0.0161 0.0324 0.0324
Schistosoma mansoni BC026374 protein (S09 family) 0.0161 0.0324 0.0324
Brugia malayi Carboxylesterase family protein 0.0161 0.0324 0.0324
Trypanosoma cruzi aldo-keto reductase 0.0077 0 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0077 0 0.5
Schistosoma mansoni acetylcholinesterase 0.0161 0.0324 0.0324
Brugia malayi hypothetical protein 0.0161 0.0324 0.0324
Loa Loa (eye worm) acetylcholinesterase 1 0.0954 0.3358 0.3358
Loa Loa (eye worm) hypothetical protein 0.0954 0.3358 0.3358
Loa Loa (eye worm) hypothetical protein 0.0161 0.0324 0.0324
Onchocerca volvulus 0.0161 0.0324 1
Echinococcus multilocularis neuroligin 0.0161 0.0324 0.0965
Loa Loa (eye worm) hypothetical protein 0.0161 0.0324 0.0324
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0161 0.0324 0.0324
Echinococcus granulosus acetylcholinesterase 0.0954 0.3358 1
Echinococcus granulosus neuroligin 0.0161 0.0324 0.0965
Leishmania major prostaglandin f synthase, putative 0.0077 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0161 0.0324 0.0324
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0077 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0161 0.0324 1
Onchocerca volvulus 0.0161 0.0324 1
Brugia malayi Carboxylesterase family protein 0.0161 0.0324 0.0324
Onchocerca volvulus 0.0161 0.0324 1
Schistosoma mansoni gliotactin 0.0161 0.0324 0.0324
Brugia malayi Carboxylesterase family protein 0.0954 0.3358 0.3358
Schistosoma mansoni serine/threonine protein kinase 0.269 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0077 0 0.5
Onchocerca volvulus 0.0161 0.0324 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0161 0.0324 0.0965
Loa Loa (eye worm) hypothetical protein 0.0161 0.0324 0.0324
Echinococcus multilocularis para nitrobenzyl esterase 0.0161 0.0324 0.0965
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0161 0.0324 1
Loa Loa (eye worm) hypothetical protein 0.0954 0.3358 0.3358
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0077 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.0324 0.0324
Echinococcus multilocularis acetylcholinesterase 0.0954 0.3358 1
Brugia malayi Carboxylesterase family protein 0.0161 0.0324 0.0324
Loa Loa (eye worm) hypothetical protein 0.0161 0.0324 0.0324
Entamoeba histolytica aldose reductase, putative 0.0077 0 0.5
Giardia lamblia Aldose reductase 0.0077 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0161 0.0324 1
Echinococcus multilocularis carboxylesterase 5A 0.0954 0.3358 1
Leishmania major aldo-keto reductase-like protein 0.0077 0 0.5
Toxoplasma gondii aldose reductase, putative 0.0077 0 0.5
Giardia lamblia Aldose reductase 0.0077 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0161 0.0324 0.0324
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0161 0.0324 1
Echinococcus multilocularis acetylcholinesterase 0.0954 0.3358 1
Entamoeba histolytica aldose reductase, putative 0.0077 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0161 0.0324 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0077 0 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0161 0.0324 0.0965
Brugia malayi Carboxylesterase family protein 0.0161 0.0324 0.0324
Echinococcus granulosus carboxylesterase 5A 0.0954 0.3358 1
Onchocerca volvulus 0.0161 0.0324 1
Echinococcus granulosus para nitrobenzyl esterase 0.0161 0.0324 0.0965
Mycobacterium tuberculosis Carboxylesterase LipT 0.0161 0.0324 1
Entamoeba histolytica aldose reductase, putative 0.0077 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0954 0.3358 0.3358
Schistosoma mansoni neuroligin 3 (S09 family) 0.0161 0.0324 0.0324
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0161 0.0324 0.0324
Echinococcus multilocularis BC026374 protein (S09 family) 0.0161 0.0324 0.0965
Echinococcus granulosus acetylcholinesterase 0.0954 0.3358 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.0324 0.0324
Trypanosoma brucei prostaglandin f synthase 0.0077 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.0324 0.0324

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis ChEMBL. 22236472
IC50 (binding) = 3200 nM Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis ChEMBL. 22236472

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.

External resources 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.