Detailed information for compound 15073

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 644.8 | Formula: C37H48N4O6
  • H donors: 3 H acceptors: 7 LogP: 2.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)/C=C/C(=O)O.CCNc1cccnc1N1CCN(CC1)CC(=O)[C@H]1[C@H](C)CC2[C@]1(C)CC=C1C2CCC2=CC(=O)C=C[C@]12C
  • InChi: 1S/C33H44N4O2.C4H4O4/c1-5-34-28-7-6-14-35-31(28)37-17-15-36(16-18-37)21-29(39)30-22(2)19-27-25-9-8-23-20-24(38)10-12-32(23,3)26(25)11-13-33(27,30)4;5-3(6)1-2-4(7)8/h6-7,10-12,14,20,22,25,27,30,34H,5,8-9,13,15-19,21H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,25?,27?,30-,32+,33+;/m1./s1
  • InChiKey: XNDQWPIMUDVRGY-PBTRDDGJSA-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
Plasmodium falciparum aldo-keto reductase, putative 0.0092 0.0781 0.5
Leishmania major aldo-keto reductase-like protein 0.0318 0.4287 1
Echinococcus granulosus chromobox protein 1 0.0069 0.0427 0.0101
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0092 0.0781 0.0468
Loa Loa (eye worm) oxidoreductase 0.0318 0.4287 1
Echinococcus granulosus aldehyde reductase 0.0226 0.2858 0.2614
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Trypanosoma brucei prostaglandin f synthase 0.0318 0.4287 1
Mycobacterium ulcerans oxidoreductase 0.0318 0.4287 1
Brugia malayi NADH-dependent xylose reductase 0.0092 0.0781 0.1142
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0318 0.4287 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Schistosoma mansoni microtubule-associated protein tau 0.0686 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0318 0.4287 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0092 0.0781 0.1822
Schistosoma mansoni chromobox protein 0.0069 0.0427 0.0101
Loa Loa (eye worm) oxidoreductase 0.0318 0.4287 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Onchocerca volvulus 0.0318 0.4287 1
Loa Loa (eye worm) hypothetical protein 0.0318 0.4287 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Echinococcus multilocularis aldo keto reductase 0.0318 0.4287 0.4093
Giardia lamblia Aldose reductase 0.0318 0.4287 0.5
Schistosoma mansoni chromobox protein 0.0069 0.0427 0.0101
Schistosoma mansoni aldo-keto reductase 0.0318 0.4287 0.4093
Echinococcus granulosus aldo keto reductase 0.0318 0.4287 0.4093
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0318 0.4287 1
Schistosoma mansoni aldo-keto reductase 0.0318 0.4287 0.4093
Schistosoma mansoni potassium channel beta 0.0092 0.0781 0.0468
Echinococcus multilocularis chromobox protein 1 0.0069 0.0427 0.0101
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0318 0.4287 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0092 0.0781 0.1822
Echinococcus multilocularis aldo keto reductase 0.0318 0.4287 0.4093
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Echinococcus granulosus hypothetical protein 0.0318 0.4287 0.4093
Brugia malayi Heterochromatin protein 1 0.0069 0.0427 0.0247
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0318 0.4287 1
Mycobacterium leprae Conserved hypothetical protein 0.0226 0.2858 0.5922
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.0427 0.0247
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.0781 0.1822
Echinococcus multilocularis aldo keto reductase 0.0318 0.4287 0.4093
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Loa Loa (eye worm) oxidoreductase 0.0318 0.4287 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0092 0.0781 0.0468
Echinococcus multilocularis aldehyde reductase 0.0226 0.2858 0.2614
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Schistosoma mansoni pol-related 0.0318 0.4287 0.4093
Plasmodium falciparum aldehyde reductase, putative 0.0092 0.0781 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0686 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0092 0.0781 0.1822
Trichomonas vaginalis aldo-keto reductase, putative 0.0092 0.0781 0.1822
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Echinococcus granulosus aldo keto reductase 0.0318 0.4287 0.4093
Onchocerca volvulus 0.0318 0.4287 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0427 0.0995
Giardia lamblia Aldose reductase 0.0318 0.4287 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0318 0.4287 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Toxoplasma gondii aldose reductase, putative 0.0318 0.4287 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0092 0.0781 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0318 0.4287 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0318 0.4287 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0092 0.0781 0.0468
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Plasmodium vivax aldehyde reductase, putative 0.0092 0.0781 0.5
Entamoeba histolytica aldose reductase, putative 0.0318 0.4287 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0318 0.4287 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0092 0.0781 0.1142
Echinococcus multilocularis chromobox protein 1 0.0069 0.0427 0.0101
Trichomonas vaginalis aldo/keto reductase, putative 0.0318 0.4287 1
Echinococcus multilocularis aldo keto reductase 0.0318 0.4287 0.4093
Onchocerca volvulus 0.0318 0.4287 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Trichomonas vaginalis aldo/keto reductase, putative 0.0318 0.4287 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0318 0.4287 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0318 0.4287 1
Onchocerca volvulus 0.0318 0.4287 1
Loa Loa (eye worm) oxidoreductase 0.0318 0.4287 1
Leishmania major prostaglandin f synthase, putative 0.0318 0.4287 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Trypanosoma cruzi aldo-keto reductase 0.0318 0.4287 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Onchocerca volvulus 0.0318 0.4287 1
Onchocerca volvulus 0.0092 0.0781 0.1822
Echinococcus granulosus chromobox protein 1 0.0069 0.0427 0.0101
Loa Loa (eye worm) oxidoreductase 0.0318 0.4287 1
Trypanosoma brucei aldo-keto reductase, putative 0.0318 0.4287 1
Onchocerca volvulus 0.0318 0.4287 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0092 0.0781 0.1142
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Echinococcus granulosus aldo keto reductase 0.0318 0.4287 0.4093
Entamoeba histolytica aldose reductase, putative 0.0318 0.4287 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0318 0.4287 1
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0427 0.0995
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0318 0.4287 0.4093
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0318 0.4287 0.4093
Entamoeba histolytica aldose reductase, putative 0.0318 0.4287 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0318 0.4287 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0318 0.4287 1

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 10.7 mg kg-1 Evaluated for in vivo neuroprotective activity in a mouse head injury model expressed as 1 hr post injury grip scores ChEMBL. 2319560
Dose (functional) = 10.7 mg kg-1 Evaluated for in vivo neuroprotective activity in a mouse head injury model expressed as 1 hr post injury grip scores ChEMBL. 2319560
IC50 (functional) = 15 uM Ability to inhibit iron-dependent lipid peroxidation in rat brain homogenate using MDA (malonyldialdehyde) formation assay ChEMBL. 2319560
Lowest effective dose (functional) = 0.03 mg kg-1 Lowest effective dose in a mouse head injury model was reported ChEMBL. 2319560
Lowest effective dose (functional) = 0.03 mg kg-1 Lowest effective dose in a mouse head injury model was reported ChEMBL. 2319560

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.

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