Detailed information for compound 1564610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.457 | Formula: C24H24N2O7
  • H donors: 0 H acceptors: 2 LogP: 2.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC1ON=C(C1)c1ccc(cc1)OC(=O)CC1ON=C(C1)c1ccc(cc1)OC
  • InChi: 1S/C24H24N2O7/c1-29-17-7-3-15(4-8-17)22-12-20(33-26-22)14-24(28)31-18-9-5-16(6-10-18)21-11-19(32-25-21)13-23(27)30-2/h3-10,19-20H,11-14H2,1-2H3
  • InChiKey: LLBRDNBTONKYLP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis conserved hypothetical protein 0.041 1 1
Giardia lamblia Macrophage migration inhibitory factor 0.041 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.2146 0.2146
Loa Loa (eye worm) hypothetical protein 0.0036 0.054 0.054
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1179 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0427 0.0427
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.054 0.0735
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0718 0.0188
Loa Loa (eye worm) hypothetical protein 0.0031 0.0427 0.0427
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0718 0.0188
Loa Loa (eye worm) hypothetical protein 0.0027 0.0319 0.0319
Brugia malayi PAS domain containing protein 0.0049 0.0871 0.0871
Brugia malayi beta-lactamase family protein 0.0036 0.054 0.054
Schistosoma mansoni hypothetical protein 0.0031 0.0427 0.0361
Onchocerca volvulus 0.0036 0.0549 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.054 0.054
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.054 0.0761
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.3325 1
Echinococcus multilocularis GPCR, family 2 0.0031 0.0427 0.0361
Loa Loa (eye worm) hypothetical protein 0.0164 0.379 0.379
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.2146 0.2146
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.041 1 1
Schistosoma mansoni hypothetical protein 0.0052 0.095 0.2098
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.041 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.1179 0.0676
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0718 0.1374
Schistosoma mansoni hypothetical protein 0.0031 0.0427 0.0361
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.041 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0427 0.0361
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.3221 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1351 0.1351
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.0871 0.1838
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.5432 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.054 0.054
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0718 0.0188
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0718 0.0188
Loa Loa (eye worm) beta-lactamase 0.0036 0.054 0.054
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.054 0.054
Brugia malayi beta-lactamase 0.0036 0.054 0.054
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.2146 0.2146
Loa Loa (eye worm) hypothetical protein 0.0027 0.0306 0.0306
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0319 0.0319
Loa Loa (eye worm) hypothetical protein 0.0036 0.054 0.054
Leishmania major macrophage migration inhibitory factor-like protein 0.041 1 1
Loa Loa (eye worm) acetyltransferase 0.0146 0.3325 0.3325
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.1179 0.2963
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1179 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.054 0.0735
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.1179 0.2861
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0427 0.0373
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0175 0.4055 0.4055
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.1179 0.1306
Brugia malayi intermediate filament protein 0.0027 0.0319 0.0319
Onchocerca volvulus 0.0036 0.054 0.9589
Onchocerca volvulus 0.0036 0.054 0.9589
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0718 0.0188
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0175 0.4055 0.4055
Brugia malayi beta-lactamase family protein 0.0036 0.054 0.054
Loa Loa (eye worm) hypothetical protein 0.0036 0.054 0.054
Loa Loa (eye worm) hypothetical protein 0.0036 0.054 0.054
Schistosoma mansoni hypothetical protein 0.0068 0.1351 0.3432
Plasmodium falciparum macrophage migration inhibitory factor 0.041 1 1
Brugia malayi hypoxia-induced factor 1 0.0152 0.3468 0.3468
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1179 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.054 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.2146 0.2146
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0319 0.0319
Loa Loa (eye worm) hypoxia-induced factor 1 0.0152 0.3468 0.3468
Loa Loa (eye worm) macrophage migration inhibitory factor 0.041 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0319 0.0319
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.1179 0.0676
Brugia malayi hypothetical protein 0.0164 0.379 0.379
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0427 0.0427
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.054 0.5
Onchocerca volvulus 0.0036 0.054 0.9589
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.054 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0427 0.0373
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0549 0.0549
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.054 0.0735
Schistosoma mansoni single-minded 0.0049 0.0871 0.1838
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.054 0.054
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0549 0.0148
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.054 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1179 0.2861
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1351 0.1351
Plasmodium vivax macrophage migration inhibitory factor, putative 0.041 1 1
Leishmania major macrophage migration inhibitory factor-like protein 0.041 1 1
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0549 0.0766
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.3325 1
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.3325 0.3325
Echinococcus granulosus GPCR family 2 0.0031 0.0427 0.0373
Mycobacterium leprae conserved hypothetical protein 0.0036 0.054 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0427 0.0361
Schistosoma mansoni hypothetical protein 0.0031 0.0427 0.0361
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0427 0.0427
Echinococcus granulosus single minded 2 0.0036 0.0549 0.0793
Schistosoma mansoni hypothetical protein 0.0031 0.0427 0.0361
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1179 0.2861

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 37.2 uM Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs ChEMBL. 22088307

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.