Detailed information for compound 1029029

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.481 | Formula: C20H23N3OS
  • H donors: 1 H acceptors: 1 LogP: 4.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nn(c2c1cccc2OCC1CCNCC1)c1ccccc1
  • InChi: 1S/C20H23N3OS/c1-25-20-17-8-5-9-18(24-14-15-10-12-21-13-11-15)19(17)23(22-20)16-6-3-2-4-7-16/h2-9,15,21H,10-14H2,1H3
  • InChiKey: YIQJEQUHYULZCI-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
Homo sapiens ketohexokinase (fructokinase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_133459 All targets in OG5_133459
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459
Brugia malayi hypothetical protein Get druggable targets OG5_133459 All targets in OG5_133459

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei ribokinase, putative ketohexokinase (fructokinase) 298 aa 307 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis lysine specific demethylase 6a 0.0039 0.027 0.0252
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.004 0.0275 0.006
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.011 0.1057 0.3165
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0094 0.0873 0.2615
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0137 0.0161
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0417 0.1248
Leishmania major hypothetical protein, conserved 0.0039 0.027 0.5051
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0535 0.2901
Schistosoma mansoni survival motor neuron protein 0.0151 0.1513 0.453
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0137 0.0186
Schistosoma mansoni phosphatidylserine receptor 0.0039 0.027 0.0808
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0285 0.0331
Brugia malayi MH2 domain containing protein 0.0135 0.1327 0.1613
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0039 0.027 0.0808
Loa Loa (eye worm) hypothetical protein 0.0742 0.8059 1
Echinococcus granulosus GPCR family 2 0.0018 0.0032 0.0017
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0137 0.0161
Onchocerca volvulus 0.0312 0.3295 0.398
Loa Loa (eye worm) hypothetical protein 0.002 0.0061 0.0044
Brugia malayi F/Y-rich N-terminus family protein 0.0045 0.0334 0.0376
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0039 0.027 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0122 0.1182 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0094 0.0873 0.6617
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0137 0.013
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0039 0.027 0.9801
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0417 0.1248
Echinococcus granulosus phd:f box containing protein 0.0039 0.027 0.0312
Echinococcus multilocularis jumonji domain containing protein 0.0169 0.171 0.1699
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0535 0.1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0019 0.0057
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0032 0.0017
Loa Loa (eye worm) hypothetical protein 0.011 0.1057 0.1284
Echinococcus multilocularis peregrin 0.0124 0.1208 0.1195
Onchocerca volvulus Huntingtin homolog 0.0138 0.1366 0.1549
Schistosoma mansoni hypothetical protein 0.002 0.0057 0.0172
Schistosoma mansoni hypothetical protein 0.0018 0.0032 0.0097
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0417 0.0487
Treponema pallidum fructose-bisphosphate aldolase 0.0918 1 0.5
Brugia malayi hypothetical protein 0.0742 0.8059 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0417 0.0495
Echinococcus multilocularis zinc finger protein 0.0019 0.0046 0.0027
Brugia malayi Bromodomain containing protein 0.0124 0.1208 0.1464
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0138
Echinococcus multilocularis phd:f box containing protein 0.0039 0.027 0.0252
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0261 0.0285
Schistosoma mansoni bromodomain containing protein 0.0062 0.0517 0.1547
Schistosoma mansoni protein phosphatase 2C 0.0039 0.027 0.0808
Brugia malayi Bromodomain containing protein 0.0073 0.0643 0.0761
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0417 0.0479
Brugia malayi jmjC domain containing protein 0.0149 0.1486 0.1811
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0094 0.0873 0.2615
Loa Loa (eye worm) hypothetical protein 0.002 0.0061 0.0044
Brugia malayi jmjC domain containing protein 0.0039 0.027 0.0296
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.004 0.0275 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0039 0.027 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0149 0.1486 0.445
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0043 0.0314 0.0939
Loa Loa (eye worm) hypothetical protein 0.0039 0.027 0.0304
Loa Loa (eye worm) hypothetical protein 0.0037 0.0248 0.0277
Plasmodium vivax SET domain protein, putative 0.0094 0.0873 0.7248
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.027 0.0304
Brugia malayi hypothetical protein 0.0312 0.3295 0.4065
Loa Loa (eye worm) hypothetical protein 0.0018 0.0032 0.0009
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0535 0.1
Echinococcus granulosus peregrin 0.0124 0.1208 0.1478
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0137 0.0161
Loa Loa (eye worm) hypothetical protein 0.002 0.0061 0.0044
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0285 0.0853
Schistosoma mansoni phd/f-box containing protein 0.0039 0.027 0.0808
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0041 0.0291 0.0273
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.004 0.0275 0.1916
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0918 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0417 0.1248
Onchocerca volvulus 0.0744 0.8073 1
Toxoplasma gondii PHD-finger domain-containing protein 0.004 0.0275 0.006
Mycobacterium ulcerans hypothetical protein 0.0027 0.0137 0.0161
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0078 0.0059
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0458 0.053
Schistosoma mansoni jumonji/arid domain-containing protein 0.0149 0.1486 0.445
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0137 0.2558
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0535 0.1023
Schistosoma mansoni hypothetical protein 0.0041 0.0285 0.0853
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0535 0.1601
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0915 0.9967 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0478 0.0571
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0137 0.2558
Loa Loa (eye worm) hypothetical protein 0.002 0.0061 0.0044
Loa Loa (eye worm) hypothetical protein 0.0069 0.0597 0.0711
Loa Loa (eye worm) PHD-finger family protein 0.0122 0.1182 0.144
Echinococcus multilocularis GPCR, family 2 0.0018 0.0032 0.0014
Brugia malayi PHD-finger family protein 0.0042 0.0296 0.0328
Echinococcus granulosus jumonji domain containing protein 0.0169 0.171 0.2103
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0458 0.053
Brugia malayi AF-10 protein 0.004 0.0275 0.0303
Echinococcus multilocularis survival motor neuron protein 1 0.0742 0.8059 0.8082
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0458 0.0539
Schistosoma mansoni jumonji domain containing protein 0.0316 0.334 1
Onchocerca volvulus 0.0094 0.0873 0.0928
Echinococcus multilocularis PHD finger protein rhinoceros 0.0122 0.1182 0.1169
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0138
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0032 0.0009
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0137 0.0161
Brugia malayi jmjC domain containing protein 0.0039 0.027 0.0296
Schistosoma mansoni hypothetical protein 0.0018 0.0032 0.0097
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0078 0.0074
Loa Loa (eye worm) hypothetical protein 0.0042 0.0296 0.0337
Echinococcus multilocularis JmjC domain containing protein 4 0.0039 0.027 0.0252
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0138
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0137 0.0186
Loa Loa (eye worm) hypothetical protein 0.0208 0.2144 0.2637
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0535 0.0518
Echinococcus granulosus lysine specific demethylase 6a 0.0039 0.027 0.0312
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0122 0.1182 0.3539
Onchocerca volvulus Huntingtin homolog 0.0138 0.1366 0.1549
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0918 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0535 0.1601
Onchocerca volvulus 0.0151 0.1513 0.1734
Brugia malayi jmjC domain containing protein 0.0398 0.4246 0.525
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0535 0.1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0918 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.1366 0.1669
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0151 0.1513 0.1844
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0417 0.0495
Schistosoma mansoni hypothetical protein 0.0122 0.1182 0.3539
Brugia malayi PHD-finger family protein 0.0024 0.0103 0.0089
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0417 0.04
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0918 1 1
Brugia malayi jmjC domain containing protein 0.0039 0.027 0.0296
Entamoeba histolytica hypothetical protein 0.0041 0.0285 0.015
Echinococcus granulosus survival motor neuron protein 1 0.0742 0.8059 1
Brugia malayi Bromodomain containing protein 0.0037 0.0248 0.0268
Schistosoma mansoni hypothetical protein 0.0018 0.0032 0.0097
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0222 0.0253
Giardia lamblia Fructose-bisphosphate aldolase 0.0918 1 1
Plasmodium falciparum phd finger protein, putative 0.0122 0.1182 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0918 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0918 1 1
Entamoeba histolytica hypothetical protein 0.0041 0.0285 0.015
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.027 0.0304
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0032 0.0017
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0061 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0032 0.0014
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0137 0.013
Brugia malayi hypothetical protein 0.0041 0.0285 0.0314
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0137 0.0161
Schistosoma mansoni hypothetical protein 0.004 0.0275 0.0825
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0398 0.4246 0.4249
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0078 0.0234
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0019 0.0057
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.1327 0.162
Loa Loa (eye worm) hypothetical protein 0.0038 0.0261 0.0293
Schistosoma mansoni hypothetical protein 0.0038 0.0261 0.0782
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0061 0.0026
Loa Loa (eye worm) hypothetical protein 0.002 0.0061 0.0044
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0478 0.0462
Loa Loa (eye worm) hypothetical protein 0.0312 0.3295 0.407
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0918 1 1
Plasmodium falciparum JmjC domain-containing protein, putative 0.0039 0.027 0.1867
Schistosoma mansoni zinc finger protein 0.0019 0.0046 0.0138
Brugia malayi Pre-SET motif family protein 0.0653 0.7073 0.8772
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0222 0.0204
Echinococcus granulosus JmjC domain containing protein 4 0.0039 0.027 0.0312
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0535 0.0641
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0448 0.4801 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.1327 0.162
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.009 0.0835 0.1015
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.004 0.0275 1
Plasmodium vivax JmjC domain containing protein 0.0039 0.027 0.1867
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0918 1 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0122 0.1182 0.1447
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0448 0.4801 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0032 0.0014
Brugia malayi jmjC domain containing protein 0.0039 0.027 0.0296
Echinococcus granulosus lysine specific demethylase 5A 0.0149 0.1486 0.1825
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0448 0.4801 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0149 0.1486 0.1818
Echinococcus granulosus histone lysine methyltransferase setb 0.011 0.1057 0.1291
Toxoplasma gondii PHD-finger domain-containing protein 0.0122 0.1182 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0137 0.0161
Loa Loa (eye worm) hypothetical protein 0.0138 0.1366 0.1669
Loa Loa (eye worm) hypothetical protein 0.0039 0.027 0.0304
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0653 0.7073 0.8773
Brugia malayi hypothetical protein 0.0138 0.1366 0.1661
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.011 0.1057 0.3165
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0398 0.4246 0.5258
Loa Loa (eye worm) hypothetical protein 0.0122 0.1182 0.144
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0041 0.0291 0.0338
Plasmodium vivax hypothetical protein, conserved 0.0122 0.1182 1
Onchocerca volvulus Alhambra homolog 0.0122 0.1182 0.1317
Brugia malayi PHD-finger family protein 0.0122 0.1182 0.1432
Schistosoma mansoni hypothetical protein 0.0018 0.0032 0.0097
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0918 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.027 0.0304
Plasmodium vivax hypothetical protein, conserved 0.004 0.0275 0.1916
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0137 0.013
Echinococcus multilocularis jumonji domain containing 1A 0.0039 0.027 0.0252
Schistosoma mansoni jumonji domain containing protein 0.0039 0.027 0.0808
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0285 0.0267
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0417 0.04
Schistosoma mansoni hypothetical protein 0.0151 0.1513 0.453
Loa Loa (eye worm) hypothetical protein 0.0041 0.0294 0.0335
Echinococcus granulosus jumonji domain containing 1A 0.0039 0.027 0.0312
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.011 0.1057 0.1044
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0094 0.0873 0.0859
Echinococcus granulosus zinc finger protein 0.0019 0.0046 0.0034
Loa Loa (eye worm) hypothetical protein 0.004 0.0274 0.0309
Echinococcus multilocularis lysine specific demethylase 5A 0.0147 0.1465 0.1454
Brugia malayi Pre-SET motif family protein 0.0094 0.0873 0.1048
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0137 0.0161
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0057 0.004
Loa Loa (eye worm) hypothetical protein 0.0056 0.0458 0.0539
Entamoeba histolytica hypothetical protein 0.0041 0.0285 0.015
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0535 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0251 0.2616 0.3225
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0137 0.2558
Entamoeba histolytica hypothetical protein 0.0041 0.0285 0.015

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis ChEMBL. 21767952

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.

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