Detailed information for compound 1222243

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 304.411 | Formula: C15H20N4OS
  • H donors: 2 H acceptors: 3 LogP: 2.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)NC1CCCC1)Sc1nc2c(n1)ccc[nH]2
  • InChi: 1S/C15H20N4OS/c1-2-12(14(20)17-10-6-3-4-7-10)21-15-18-11-8-5-9-16-13(11)19-15/h5,8-10,12H,2-4,6-7H2,1H3,(H,17,20)(H,16,18,19)
  • InChiKey: HDXWPESWTBSMDR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.405 0.3305
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2204 0.161
Loa Loa (eye worm) hypothetical protein 0.0053 0.1112 0.2767
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.1112 0.015
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.8479 0.6114
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.405 0.4688
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0291 0.6951 0.5
Echinococcus granulosus galactokinase 0.0308 0.7379 1
Trichomonas vaginalis galactokinase, putative 0.0167 0.3905 0.3884
Trypanosoma brucei mevalonate kinase, putative 0.0124 0.2869 0.5056
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.405 0.3305
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0545 0.1297
Echinococcus multilocularis diphosphomevalonate decarboxylase 0.0053 0.1112 0.1508
Giardia lamblia Kinase, PLK 0.0097 0.2204 0.1482
Schistosoma mansoni cpg binding protein 0.0031 0.0586 0.1501
Trypanosoma cruzi homoserine kinase 0.0124 0.2869 0.2803
Schistosoma mansoni mevalonate kinase 0.0124 0.2869 0.7346
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8479 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.2204 0.2987
Leishmania major galactokinase-like protein 0.0308 0.7379 1
Echinococcus granulosus diphosphomevalonate decarboxylase 0.0053 0.1112 0.1508
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0044 0.006
Echinococcus granulosus cpg binding protein 0.0031 0.0586 0.0794
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.2204 1
Mycobacterium ulcerans hypothetical protein 0.0217 0.515 0.4543
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.2204 0.1742
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0343 0.8244 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.2204 0.1742
Loa Loa (eye worm) hypothetical protein 0.0124 0.2869 0.7316
Treponema pallidum hypothetical protein 0.0415 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0044 0.006
Schistosoma mansoni cpg binding protein 0.003 0.0545 0.1395
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.2204 0.1742
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.8479 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2204 0.161
Echinococcus multilocularis cpg binding protein 0.0031 0.0586 0.0794
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.2204 0.5597
Echinococcus multilocularis N acetylgalactosamine kinase 0.0167 0.3905 0.5292
Toxoplasma gondii GHMP kinase, putative 0.0124 0.2869 0.6178
Trichomonas vaginalis galactokinase, putative 0.0167 0.3905 0.3884
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0415 1 1
Echinococcus granulosus Mevalonate galactokinase 0.0124 0.2869 0.3888
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0124 0.2869 0.1976
Echinococcus multilocularis Mevalonate galactokinase 0.0124 0.2869 0.3888
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8479 1
Echinococcus granulosus N acetylgalactosamine kinase 0.0167 0.3905 0.5292
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8479 1
Brugia malayi diphosphomevalonate decarboxylase family protein 0.0053 0.1112 0.2772
Brugia malayi galactokinase family protein 0.0167 0.3905 1
Mycobacterium ulcerans phosphomevalonate kinase 0.0124 0.2869 0.1976
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0415 1 0.5
Brugia malayi mevalonate kinase family protein 0.0124 0.2869 0.7318
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2204 0.161
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2204 0.161
Mycobacterium ulcerans homoserine kinase 0.0124 0.2869 0.1976
Echinococcus multilocularis galactokinase 0.0308 0.7379 1
Trypanosoma cruzi galactokinase-like protein, putative 0.0255 0.6086 0.7938
Leishmania major mevalonate kinase, putative 0.0124 0.2869 0.2803
Leishmania major phosphomevalonate kinase protein, putative 0.0124 0.2869 0.2803
Trichomonas vaginalis galactokinase, putative 0.0053 0.1112 0.015
Schistosoma mansoni diphosphomevalonate decarboxylase 0.0053 0.1112 0.2849
Trypanosoma cruzi homoserine kinase 0.0124 0.2869 0.2803
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2204 0.161
Trypanosoma cruzi galactokinase, putative 0.0255 0.6086 0.7938
Trypanosoma cruzi fucose kinase, putative 0.0072 0.1576 0.074
Trichomonas vaginalis galactokinase, putative 0.0167 0.3905 0.3884
Leishmania major homoserine kinase, putative 0.0124 0.2869 0.2803
Trypanosoma cruzi mevalonate kinase, putative 0.0124 0.2869 0.2803
Trypanosoma brucei homoserine kinase 0.0124 0.2869 0.5056
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.8479 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8479 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8479 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8479 1
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0167 0.3905 1
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0124 0.2869 0.2803
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8479 1
Schistosoma mansoni galactokinase 0.0167 0.3905 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.8479 1
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0291 0.6951 0.5
Trypanosoma brucei galactokinase-like protein, putative 0.0194 0.4586 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.2204 0.5594
Trypanosoma cruzi fucose kinase, putative 0.0072 0.1576 0.074
Entamoeba histolytica galactokinase, putative 0.0308 0.7379 0.8246
Trypanosoma brucei polo-like protein kinase 0.0097 0.2204 0.3142
Onchocerca volvulus 0.0053 0.1112 0.3421
Trypanosoma cruzi galactokinase, putative 0.0308 0.7379 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2204 0.161
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.2204 0.161
Schistosoma mansoni cpg binding protein 0.0031 0.0586 0.1501
Mycobacterium ulcerans galactokinase 0.0308 0.7379 0.7051
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.2204 0.5644
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.8479 1
Trichomonas vaginalis diphosphomevalonate decarboxylase, putative 0.0053 0.1112 0.015
Brugia malayi CXXC zinc finger family protein 0.003 0.0545 0.1303
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.2204 0.2987
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.1357 0.3476
Trypanosoma cruzi galactokinase, putative 0.0308 0.7379 1
Loa Loa (eye worm) galactokinase 0.0167 0.3905 1
Trichomonas vaginalis galactokinase, putative 0.0167 0.3905 0.3884
Trichomonas vaginalis galactokinase, putative 0.0072 0.1576 0.077
Giardia lamblia Mevalonate kinase 0.0124 0.2869 0.2384
Schistosoma mansoni kinase 0.0049 0.1032 0.2642
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0308 0.7379 1
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0291 0.6951 0.9318
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0124 0.2869 0.5056
Trichomonas vaginalis mevalonate kinase, putative 0.0053 0.1112 0.015

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5858 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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