Detailed information for compound 49577

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.501 | Formula: C22H23N3O3S
  • H donors: 1 H acceptors: 4 LogP: 2.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1c2CN(CCc2nc2c1cccc2)S(=O)(=O)c1ccccc1
  • InChi: 1S/C22H23N3O3S/c1-2-8-21(26)24-22-17-11-6-7-12-19(17)23-20-13-14-25(15-18(20)22)29(27,28)16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,23,24,26)
  • InChiKey: GSPODRLSIJRNGQ-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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0319 1 1
Plasmodium falciparum 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3099 0.3355
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2 0.0124 0.3099 0.7333
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating 0.0124 0.3099 0.3355
Chlamydia trachomatis 6-phosphogluconate dehydrogenase 0.0124 0.3099 0.9386
Schistosoma mansoni 6-phosphogluconate dehydrogenase 0.0124 0.3099 0.3355
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0038 0.0046 0.0046
Echinococcus multilocularis 6 phosphogluconate dehydrogenase 0.0124 0.3099 0.3355
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0156 0.4226 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0297 0.9238 1
Brugia malayi fructose-bisphosphate aldolase 2 0.0297 0.9238 1
Schistosoma mansoni 6-phosphogluconolactonase 0.013 0.3301 0.3574
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0038 0.0046 0.0049
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0297 0.9238 1
Chlamydia trachomatis 6-phosphogluconolactonase 0.013 0.3301 1
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0297 0.9238 1
Trypanosoma brucei glucosamine-6-phosphate isomerase, putative 0.0038 0.0046 0.0049
Brugia malayi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3099 0.3355
Leishmania major glucosamine-6-phosphate isomerase, putative 0.0038 0.0046 0.0049
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0124 0.3099 0.3099
Schistosoma mansoni 6-phosphogluconolactonase 0.013 0.3301 0.3574
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0297 0.9238 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0038 0.0046 0.0049
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0297 0.9238 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0297 0.9238 1
Echinococcus multilocularis 6 phosphogluconolactonase 0.013 0.3301 0.3574
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0297 0.9238 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0297 0.9238 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0297 0.9238 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0297 0.9238 1
Schistosoma mansoni transcription initiation factor iia (tfiia) gamma chain 0.005 0.0485 0.0525
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0038 0.0046 0.0049
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0297 0.9238 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0297 0.9238 1
Leishmania major 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3099 0.3355
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0038 0.0046 0.0046
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0 0.5
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.013 0.3301 0.3574
Trichomonas vaginalis 3-hydroxyisobutyrate dehydrogenase, putative 0.0124 0.3099 0.3099
Leishmania major 6-phosphogluconolactonase 0.013 0.3301 0.3574
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0038 0.0046 0.0046
Echinococcus granulosus 6 phosphogluconate dehydrogenase 0.0124 0.3099 0.3355
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.0038 0.0046 0.0049
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Loa Loa (eye worm) 6-phosphogluconolactonase 0.013 0.3301 0.3574
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0124 0.3099 0.7333
Brugia malayi fructose-bisphosphate aldolase 1 0.0297 0.9238 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0297 0.9238 1
Giardia lamblia 6-phosphogluconate dehydrogenase, decarboxylating 0.0124 0.3099 0.3099
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0297 0.9238 1
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0124 0.3099 0.3099
Leishmania major fructose-1,6-bisphosphate aldolase 0.0297 0.9238 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0297 0.9238 1
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0124 0.3099 0.7333
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0156 0.4226 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0297 0.9238 1
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.013 0.3301 0.7812
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0038 0.0046 0.0046
Giardia lamblia Fructose-bisphosphate aldolase 0.0319 1 1
Plasmodium falciparum fructose-bisphosphate aldolase 0.0297 0.9238 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0 0.5
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.005 0.0485 0.0525
Brugia malayi 6-phosphogluconolactonase family protein 0.013 0.3301 0.3574
Echinococcus granulosus 6 phosphogluconolactonase 0.013 0.3301 0.3574
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0038 0.0046 0.0046
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3099 0.3355
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0297 0.9238 1
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating 0.0074 0.1325 0.1434
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0156 0.4226 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0297 0.9238 1
Plasmodium vivax 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3099 0.3355
Loa Loa (eye worm) pgd protein 0.0124 0.3099 0.3355
Mycobacterium leprae PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 0.0124 0.3099 0.7333
Trypanosoma brucei 6-phosphogluconolactonase 0.013 0.3301 0.3574
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0297 0.9238 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0038 0.0046 0.0046
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0038 0.0046 0.0046
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0297 0.9238 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0319 1 1
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.013 0.3301 0.3574
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0319 1 1
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0124 0.3099 0.3355
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0297 0.9238 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.013 0.3301 0.0294
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0 0.5
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0038 0.0046 0.0049
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0124 0.3099 0.3355
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase Gnd1 0.0124 0.3099 0.7333
Mycobacterium ulcerans 6-phosphogluconolactonase 0.013 0.3301 0.7812
Mycobacterium tuberculosis Probable 6-phosphogluconolactonase DevB (6PGL) 0.0092 0.1968 0.4656
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0038 0.0046 0.0049

Activities

Activity type Activity value Assay description Source Reference
HACU improvement (functional) = 5 % Effect on the uptake amount of [3H]-choline in the hippocampal synaptosomes of AF64A-treated rats at 10e-5 M ChEMBL. No reference
HACU improvement (functional) = 10 % Effect on the uptake amount of [3H]-choline in the hippocampal synaptosomes of AF64A-treated rats at 10e-6 M ChEMBL. No reference
HACU improvement (functional) = 26 % Effect on the uptake amount of [3H]-choline in the hippocampal synaptosomes of AF64A-treated rats at 10e-7 M 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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