Detailed information for compound 1851816

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.426 | Formula: C24H20N2O5
  • H donors: 0 H acceptors: 4 LogP: 3.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)OC1C=CC(C1)n1c(C)cc(=O)n(c1=O)C(=O)c1ccccc1
  • InChi: 1S/C24H20N2O5/c1-16-14-21(27)26(22(28)17-8-4-2-5-9-17)24(30)25(16)19-12-13-20(15-19)31-23(29)18-10-6-3-7-11-18/h2-14,19-20H,15H2,1H3
  • InChiKey: QBGKCZFPOUZZKD-UHFFFAOYSA-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
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0101 0.6365 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0101 0.6365 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2506 0.3937
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0101 0.6365 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2506 0.3937
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0031 0.1497 0.1958
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0153 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0101 0.6365 1
Plasmodium vivax ataxin-2 like protein, putative 0.0022 0.0815 0.128
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0101 0.6365 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0101 0.6365 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0101 0.6365 0.6365
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0066 0.3929 0.5612
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0101 0.6365 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0101 0.6365 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0101 0.6365 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0101 0.6365 0.6365
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0101 0.6365 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0066 0.3933 0.6179
Trypanosoma brucei PAB1-binding protein , putative 0.0022 0.0815 0.128
Loa Loa (eye worm) hypothetical protein 0.0066 0.3933 0.3933
Brugia malayi hypothetical protein 0.0022 0.0815 0.1065
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.007 0.418 0.418
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2506 0.2506
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0101 0.6365 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0101 0.6365 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0101 0.6365 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Brugia malayi hypothetical protein 0.0014 0.0282 0.0369
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2506 0.3937
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3929 0.6173
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.7647 0.7647
Onchocerca volvulus 0.001 0 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0101 0.6365 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0101 0.6365 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0066 0.3929 0.6173
Plasmodium falciparum ataxin-2 like protein, putative 0.0022 0.0815 0.128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2506 0.3937
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0101 0.6365 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3933 0.6179
Toxoplasma gondii LsmAD domain-containing protein 0.0022 0.0815 0.128
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0101 0.6365 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0101 0.6365 0.6365
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2506 0.3937
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3929 0.6173
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0066 0.3933 0.6179
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.7647 0.7647
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0066 0.3933 0.6179
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0815 0.0815
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2506 0.3937
Trypanosoma cruzi PAB1-binding protein , putative 0.0022 0.0815 0.128
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0101 0.6365 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0066 0.3933 0.3933
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0101 0.6365 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.007 0.418 0.418
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0035 0.1748 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0035 0.1745 0.2281
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0101 0.6365 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0035 0.1745 0.2741
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0101 0.6365 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0101 0.6365 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2506 0.3277
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0066 0.3933 0.3933
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0066 0.3929 0.6173
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0035 0.1748 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0031 0.1497 0.2353
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0022 0.0815 0.128
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0101 0.6365 0.8323
Plasmodium falciparum ataxin-2 like protein, putative 0.0022 0.0815 0.128
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0101 0.6365 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0031 0.1497 0.2353
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0031 0.1497 0.2353
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0031 0.1497 0.2353
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0101 0.6365 1
Brugia malayi MH2 domain containing protein 0.0119 0.7647 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2506 0.3937
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0031 0.1497 0.2353
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0101 0.6365 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 191 uM Cytotoxicity against human CEM cells after 3 days ChEMBL. No reference
IC50 (binding) > 100 uM Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli BL21 (DE3) using [alpha-32P]dATP after 30 mins by liquid scintillation counting ChEMBL. No reference

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

No literature references available for this target.

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