Detailed information for compound 1798586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.798 | Formula: C24H20BrClN4O3
  • H donors: 1 H acceptors: 3 LogP: 4.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc2c(c1)cc(c(=O)o2)c1nc(NCN2CCOCC2)nc(c1)c1ccccc1Cl
  • InChi: 1S/C24H20BrClN4O3/c25-16-5-6-22-15(11-16)12-18(23(31)33-22)21-13-20(17-3-1-2-4-19(17)26)28-24(29-21)27-14-30-7-9-32-10-8-30/h1-6,11-13H,7-10,14H2,(H,27,28,29)
  • InChiKey: XMGLYQVRAKANLG-UHFFFAOYSA-N  


Substructure search Similarity search

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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0025 0.0029 0.0374
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1483 0.9829 0.9829
Mycobacterium ulcerans phosphohistidine phosphatase SixA 0.0025 0.0029 0.0049
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0025 0.0029 0.0029
Toxoplasma gondii phosphoglycerate mutase family protein 0.0025 0.0029 1
Echinococcus granulosus phosphoglycerate mutase 0.0025 0.0029 0.0029
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0025 0.0029 0.0029
Mycobacterium ulcerans hypothetical protein 0.0025 0.0029 0.0049
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0025 0.0029 1
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0025 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.1509 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0029 0.0029
Leishmania major hypothetical protein, unknown function 0.0025 0.0029 0.0029
Echinococcus multilocularis phosphoglycerate mutase 0.0025 0.0029 0.0029
Leishmania major phosphoglycerate mutase family member 5, putative 0.0025 0.0029 0.0029
Echinococcus granulosus phosphoglycerate mutase 0.0025 0.0029 0.0029
Schistosoma mansoni 6-phosphofructokinase 0.1509 1 1
Mycobacterium tuberculosis Conserved protein 0.0025 0.0029 0.0374
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0025 0.0029 0.0029
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0135 0.0768 1
Plasmodium falciparum phosphoglucomutase-2 0.0025 0.0029 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0025 0.0029 1
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0025 0.0029 0.0029
Plasmodium vivax phosphoglucomutase-2, putative 0.0025 0.0029 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0025 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0029 1
Trypanosoma brucei glycerolphosphate mutase, putative 0.0025 0.0029 0.0029
Mycobacterium leprae conserved hypothetical protein 0.0025 0.0029 1
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0029 1
Giardia lamblia Hypothetical protein 0.089 0.5843 0.5
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0025 0.0029 0.0029
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0025 0.0029 1
Onchocerca volvulus 0.0025 0.0029 0.0029
Leishmania major hypothetical protein, conserved 0.0025 0.0029 0.0029
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1483 0.9829 0.9829
Loa Loa (eye worm) hypothetical protein 0.0025 0.0029 0.0029
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0025 0.0029 0.0029
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0025 0.0029 0.0029
Echinococcus multilocularis phosphoglycerate mutase 0.0025 0.0029 0.0029
Toxoplasma gondii phosphoglycerate mutase family protein 0.0025 0.0029 1
Schistosoma mansoni hypothetical protein 0.0025 0.0029 0.0029
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1483 0.9829 0.9829
Loa Loa (eye worm) hypothetical protein 0.1483 0.9829 0.9829
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0025 0.0029 0.0029
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0025 0.0029 0.0029
Mycobacterium tuberculosis Conserved protein 0.0025 0.0029 0.0374
Mycobacterium leprae Possible phosphoglycerate mutase 0.0025 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0865 0.5672 0.5672
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1483 0.9829 0.9829
Onchocerca volvulus Protein UBASH3A homolog 0.0025 0.0029 0.0029
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0025 0.0029 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0025 0.0029 1
Echinococcus granulosus phosphoglycerate mutase 0.0025 0.0029 0.0029
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0025 0.0029 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.089 0.5843 1
Brugia malayi phosphoglycerate mutase family protein 0.0025 0.0029 1
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0025 0.0029 0.0029
Onchocerca volvulus Protein UBASH3A homolog 0.0025 0.0029 0.0029
Onchocerca volvulus Protein UBASH3A homolog 0.0025 0.0029 0.0029
Plasmodium falciparum phosphoglycerate mutase, putative 0.0025 0.0029 0.5
Mycobacterium ulcerans bifunctional RNase H/acid phosphatase 0.0025 0.0029 0.0049
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1509 1 1
Schistosoma mansoni hypothetical protein 0.0025 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0025 0.0029 0.0029
Mycobacterium ulcerans phosphoglyceromutase 0.0025 0.0029 0.0049
Leishmania major phosphoglycerate mutase protein, putative 0.0025 0.0029 0.0029
Plasmodium vivax phosphoglycerate mutase, putative 0.0025 0.0029 1
Echinococcus multilocularis phosphoglycerate mutase 0.0025 0.0029 0.0029
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0025 0.0029 0.0374
Mycobacterium ulcerans acid phosphatase 0.0025 0.0029 0.0049
Toxoplasma gondii phosphoglycerate mutase 0.0025 0.0029 1
Schistosoma mansoni hypothetical protein 0.0025 0.0029 0.0029
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1509 1 1
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0025 0.0029 0.0374
Loa Loa (eye worm) phosphoglycerate mutase 0.0025 0.0029 0.0029
Mycobacterium ulcerans phosphoglycerate mutase 0.0025 0.0029 0.0049
Onchocerca volvulus 0.0025 0.0029 0.0029
Mycobacterium ulcerans phosphoglycerate mutase 0.0025 0.0029 0.0049
Leishmania major fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein 0.0025 0.0029 0.0029
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0025 0.0029 0.0029
Mycobacterium ulcerans hypothetical protein 0.089 0.5843 1
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0025 0.0029 0.0029
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0025 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0025 0.0029 0.0029
Echinococcus granulosus phosphoglycerate mutase 0.0025 0.0029 0.0029
Mycobacterium leprae conserved hypothetical protein 0.0025 0.0029 1
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0025 0.0029 0.0374
Treponema pallidum phosphoglyceromutase 0.0025 0.0029 0.5
Trypanosoma brucei phosphoglycerate mutase, putative 0.0025 0.0029 0.0029
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0025 0.0029 0.0374
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0644 0.4185 0.4185
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0025 0.0029 0.0029
Leishmania major hypothetical protein, conserved 0.0025 0.0029 0.0029
Trypanosoma brucei Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative 0.0025 0.0029 0.0029
Leishmania major phosphoglycerate mutase, putative 0.0025 0.0029 0.0029
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0025 0.0029 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0644 0.4185 0.4185
Leishmania major hypothetical protein, conserved 0.0025 0.0029 0.0029
Schistosoma mansoni phosphoglycerate mutase 0.0025 0.0029 0.0029
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0025 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0025 0.0029 0.0029
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.089 0.5843 1
Mycobacterium leprae conserved hypothetical protein 0.0025 0.0029 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0025 0.0029 1
Echinococcus multilocularis phosphoglycerate mutase 0.0025 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0025 0.0029 0.0029
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0025 0.0029 0.0374
Schistosoma mansoni phosphoglycerate mutase 0.0025 0.0029 0.0029
Onchocerca volvulus Protein UBASH3A homolog 0.0025 0.0029 0.0029
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0025 0.0029 0.0029
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1509 1 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0025 0.0029 1
Echinococcus multilocularis phosphoglycerate mutase 0.0025 0.0029 0.0029
Leishmania major glycerolphosphate mutase, putative 0.0025 0.0029 0.0029
Echinococcus granulosus phosphoglycerate mutase 0.0025 0.0029 0.0029
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0025 0.0029 0.0029
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0644 0.4185 0.4185
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0025 0.0029 0.0029
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1509 1 1
Brugia malayi phosphoglycerate mutase family protein 0.0025 0.0029 1
Brugia malayi UBASH3A protein homolog 0.0025 0.0029 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0029 0.0049
Giardia lamblia Hypothetical protein 0.089 0.5843 0.5
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0025 0.0029 0.0029
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0644 0.4185 0.4185
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0025 0.0029 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0025 0.0029 1
Mycobacterium leprae probable isochorismate synthase EntC 0.0025 0.0029 1
Mycobacterium ulcerans lipoprotein LpqD 0.0025 0.0029 0.0049
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0025 0.0029 0.0029
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1509 1 1
Onchocerca volvulus 0.1509 1 1
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0025 0.0029 0.0029
Mycobacterium ulcerans hydrolase MutT1 0.0025 0.0029 0.0049
Onchocerca volvulus 0.0025 0.0029 0.0029
Trypanosoma brucei phosphoglycerate mutase protein, putative 0.0025 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0025 0.0029 0.0029
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0025 0.0029 1
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0025 0.0029 0.0374
Echinococcus multilocularis phosphoglycerate mutase 0.0025 0.0029 0.0029
Toxoplasma gondii phosphoglycerate mutase family protein 0.0025 0.0029 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 64.43 % Analgesic activity in Mus musculus Swiss albino (mouse) assessed as protection against acetic acid-induced writhing response at 20 mg/kg, po administered 30 min prior to acetic acid challenge measured at 2 hr relative to control ChEMBL. No reference
Activity (functional) = 87.97 % Analgesic activity in Mus musculus Swiss albino (mouse) assessed as protection against acetic acid-induced writhing response at 20 mg/kg, po administered 30 min prior to acetic acid challenge measured at 1 hr relative to control ChEMBL. No reference
Activity (functional) = 97.93 % Analgesic activity in Mus musculus Swiss albino (mouse) assessed as protection against acetic acid-induced writhing response at 20 mg/kg, po administered 30 min prior to acetic acid challenge measured at 0.5 hr relative to control 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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