Detailed information for compound 1329679

Basic information

Technical information
  • TDR Targets ID: 1329679
  • Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimi din-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acet amide
  • MW: 333.452 | Formula: C16H23N5OS
  • H donors: 1 H acceptors: 4 LogP: 3.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1C)CSc1nnc2n1c(C)cc(n2)C
  • InChi: 1S/C16H23N5OS/c1-10-6-4-5-7-13(10)18-14(22)9-23-16-20-19-15-17-11(2)8-12(3)21(15)16/h8,10,13H,4-7,9H2,1-3H3,(H,18,22)
  • InChiKey: GJHYVPYFLCWEFI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)thio]-N-(2-methylcyclohexyl)acetamide
  • 2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylcyclohexyl)ethanamide
  • MLS001006836
  • SMR000384396
  • T0520-3371

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
Trypanosoma brucei heat shock protein, putative 0.0121 0.2808 0.2808
Trypanosoma cruzi Heat shock protein 83, putative 0.0121 0.2808 0.2808
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Plasmodium falciparum heat shock protein 90 0.0121 0.2808 1
Schistosoma mansoni hypothetical protein 0.0205 0.556 0.6766
Loa Loa (eye worm) hypothetical protein 0.0285 0.8219 1
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0085 0.1606 0.2346
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0048 0.0373 0.0373
Chlamydia trachomatis DNA gyrase subunit B 0.0036 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0038 0.0057 0.0083
Loa Loa (eye worm) hypothetical protein 0.0038 0.0057 0.0069
Schistosoma mansoni inositol monophosphatase 0.0076 0.1321 0.1608
Trypanosoma brucei heat shock protein, putative 0.0121 0.2808 0.2808
Trypanosoma brucei heat shock protein, putative 0.0121 0.2808 0.2808
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0076 0.1321 0.4706
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0076 0.1321 0.8229
Entamoeba histolytica heat shock protein 90, putative 0.0121 0.2808 1
Loa Loa (eye worm) endoplasmin 0.0121 0.2808 0.3416
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0057 0.0069
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0494 0.0602
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0076 0.1321 0.4343
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0339 1 1
Brugia malayi beta-lactamase 0.0038 0.0057 0.0069
Schistosoma mansoni pyruvate dehydrogenase 0.0285 0.8219 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0285 0.8219 0.8219
Echinococcus granulosus geminin 0.0205 0.556 0.6766
Loa Loa (eye worm) heat shock protein 90 0.0121 0.2808 0.3416
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0057 0.0069
Onchocerca volvulus 0.0038 0.0057 0.2354
Echinococcus multilocularis heat shock protein 0.0121 0.2808 0.3416
Trichomonas vaginalis heat shock protein, putative 0.0085 0.1606 0.5718
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Schistosoma mansoni endoplasmin 0.0121 0.2808 0.3416
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0057 0.0083
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0057 0.0083
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0057 0.0356
Treponema pallidum heat shock protein 90 0.0085 0.1606 1
Schistosoma mansoni heat shock protein 0.0121 0.2808 0.3416
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0128 0.3042 1
Trypanosoma brucei heat shock protein, putative 0.0121 0.2808 0.2808
Leishmania major developmentally regulated phosphoprotein-like protein 0.0285 0.8219 0.8219
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0057 0.0083
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Trypanosoma brucei heat shock protein, putative 0.0121 0.2808 0.2808
Loa Loa (eye worm) hypothetical protein 0.0038 0.0057 0.0069
Trichomonas vaginalis heat shock protein, putative 0.0085 0.1606 0.5718
Giardia lamblia Heat shock protein HSP 90-alpha 0.0085 0.1606 0.5718
Schistosoma mansoni pyruvate dehydrogenase 0.0249 0.7016 0.8537
Echinococcus granulosus heat shock protein 0.0121 0.2808 0.3416
Trypanosoma brucei heat shock protein, putative 0.0121 0.2808 0.2808
Brugia malayi heat shock protein 90 0.0121 0.2808 0.3416
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0057 0.0083
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Brugia malayi beta-lactamase family protein 0.0038 0.0057 0.0069
Plasmodium vivax endoplasmin, putative 0.0121 0.2808 1
Loa Loa (eye worm) heat shock protein 75 0.0044 0.0243 0.0295
Loa Loa (eye worm) inositol-1 0.0076 0.1321 0.1608
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0108 0.2377 0.2892
Trypanosoma brucei heat shock protein 90, putative 0.0121 0.2808 0.2808
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0057 0.0083
Trypanosoma cruzi heat shock protein, putative 0.0044 0.0243 0.0243
Giardia lamblia Heat shock protein HSP 90-alpha 0.0121 0.2808 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0494 0.0602
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0044 0.0243 1
Brugia malayi beta-lactamase family protein 0.0038 0.0057 0.0069
Leishmania major hypothetical protein, conserved 0.0038 0.0057 0.0057
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0057 0.0069
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0057 0.0057
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0076 0.1321 0.1321
Toxoplasma gondii Hsp90 domain-containing protein 0.0044 0.0243 0.0797
Echinococcus granulosus heat shock protein 90 0.0121 0.2808 0.3416
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0076 0.1321 0.1321
Schistosoma mansoni inositol monophosphatase 0.0076 0.1321 0.1608
Echinococcus multilocularis inositol monophosphatase 1 0.0076 0.1321 0.1608
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0044 0.0243 0.0864
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.0373 0.0373
Trichomonas vaginalis inositol monophosphatase, putative 0.0076 0.1321 0.4706
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0085 0.1606 0.1954
Echinococcus multilocularis endoplasmin 0.0085 0.1606 0.1954
Echinococcus granulosus endoplasmin 0.0085 0.1606 0.1954
Plasmodium falciparum heat shock protein 90, putative 0.0044 0.0243 0.0864
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0494 0.0602
Mycobacterium tuberculosis Conserved protein 0.0038 0.0057 0.0083
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0339 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.556 0.6766
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0076 0.1321 0.4706
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0057 0.0083
Plasmodium falciparum endoplasmin, putative 0.008 0.1445 0.5145
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0092 0.184 0.6049
Loa Loa (eye worm) hypothetical protein 0.0038 0.0057 0.0069
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0057 0.0122
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0068 0.1057 0.6582
Mycobacterium tuberculosis Conserved hypothetical protein 0.0179 0.4698 0.6866
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0285 0.8219 1
Chlamydia trachomatis DNA gyrase subunit B 0.0036 0 0.5
Trypanosoma brucei heat shock protein, putative 0.0121 0.2808 0.2808
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0057 0.0069
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0085 0.1606 1
Trichomonas vaginalis heat shock protein, putative 0.0044 0.0243 0.0864
Trichomonas vaginalis esterase, putative 0.0038 0.0057 0.0203
Loa Loa (eye worm) beta-lactamase 0.0038 0.0057 0.0069
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0494 0.0602
Plasmodium falciparum heat shock protein 90, putative 0.0044 0.0243 0.0864
Mycobacterium tuberculosis Conserved protein 0.0038 0.0057 0.0083
Trichomonas vaginalis heat shock protein, putative 0.0121 0.2808 1
Schistosoma mansoni heat shock protein 0.0044 0.0243 0.0295
Loa Loa (eye worm) hypothetical protein 0.0038 0.0057 0.0069
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0285 0.8219 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0494 0.0602
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0494 0.0602
Toxoplasma gondii heat shock protein 75, putative 0.0044 0.0243 0.0797
Brugia malayi Hsp90 protein 0.0044 0.0243 0.0295
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0285 0.8219 0.8219
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0494 0.0602
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0057 0.0203
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0285 0.8219 1
Toxoplasma gondii heat shock protein HSP90 0.0121 0.2808 0.9229
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0044 0.0243 0.0295
Plasmodium vivax heat shock protein 90, putative 0.0044 0.0243 0.0864
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0076 0.1321 0.1321
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Trypanosoma cruzi heat shock protein 90, putative 0.0121 0.2808 0.2808
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0044 0.0243 0.0295
Brugia malayi kinase, mitochondrial precursor 0.0285 0.8219 1
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0137 0.334 0.4064
Trichomonas vaginalis heat shock protein, putative 0.0085 0.1606 0.5718
Echinococcus multilocularis geminin 0.0205 0.556 0.6766
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0057 0.0203
Mycobacterium ulcerans heat shock protein 90 0.0085 0.1606 0.3417
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0057 0.0069
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.016 0.4099 0.4099
Trichomonas vaginalis heat shock protein, putative 0.008 0.1445 0.5145
Mycobacterium ulcerans hypothetical protein 0.0038 0.0057 0.0122
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.005 0.0454 0.0552
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0057 0.0057
Trypanosoma cruzi heat shock protein 90, putative 0.0085 0.1606 0.1606
Brugia malayi Inositol-1 0.0076 0.1321 0.1608
Trypanosoma cruzi heat shock protein 85, putative 0.0121 0.2808 0.2808
Schistosoma mansoni pyruvate dehydrogenase 0.0249 0.7016 0.8537
Mycobacterium ulcerans lipase LipD 0.0038 0.0057 0.0122
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0085 0.1606 0.1606
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0057 0.0203
Toxoplasma gondii ABC1 family protein 0.0038 0.0057 0.0188
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0339 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0076 0.1321 0.1321
Echinococcus granulosus heat shock protein 90 0.0085 0.1606 0.1954
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0057 0.0203
Schistosoma mansoni endoplasmin 0.0121 0.2808 0.3416
Leishmania major heat shock protein, putative 0.0044 0.0243 0.0243
Trypanosoma cruzi heat shock protein 85, putative 0.0121 0.2808 0.2808
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Mycobacterium ulcerans beta-lactamase 0.0038 0.0057 0.0122
Loa Loa (eye worm) hypothetical protein 0.0038 0.0057 0.0069
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0076 0.1321 0.4706
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0085 0.1606 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0057 0.0203
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0494 0.0602
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0057 0.0057
Trypanosoma cruzi heat shock protein 90, putative 0.0078 0.1363 0.1363
Trichomonas vaginalis endoplasmin, putative 0.008 0.1445 0.5145
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0092 0.184 0.184
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0057 0.0203
Brugia malayi Endoplasmin precursor 0.0121 0.2808 0.3416
Loa Loa (eye worm) hypothetical protein 0.0038 0.0057 0.0069
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Loa Loa (eye worm) hypothetical protein 0.0058 0.0721 0.0877
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0092 0.184 0.184
Entamoeba histolytica heat shock protein 90, putative 0.0121 0.2808 1
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Onchocerca volvulus 0.0038 0.0057 0.2354
Trypanosoma cruzi heat shock protein 85, putative 0.0121 0.2808 0.2808
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0048 0.0373 0.0373
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0076 0.1321 0.2812
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0057 0.0069
Trypanosoma brucei heat shock protein 90, putative 0.0121 0.2808 0.2808
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.0373 0.0373
Toxoplasma gondii hypothetical protein 0.0055 0.0605 0.1987
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0092 0.184 0.184
Plasmodium vivax heat shock protein 86, putative 0.0121 0.2808 1
Echinococcus multilocularis heat shock protein 90 0.0121 0.2808 0.3416
Trypanosoma brucei heat shock protein, putative 0.0121 0.2808 0.2808
Echinococcus multilocularis heat shock protein 90 0.0085 0.1606 0.1954
Schistosoma mansoni heat shock protein 0.0121 0.2808 0.3416
Echinococcus granulosus inositol monophosphatase 1 0.0076 0.1321 0.1608
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0068 0.1057 0.1544
Mycobacterium ulcerans hypothetical protein 0.0179 0.4698 1
Giardia lamblia Grp94/Hsp90 0.0085 0.1606 0.5718
Trypanosoma brucei Heat shock protein 83, putative 0.0121 0.2808 0.2808
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0494 0.0602
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0057 0.0122
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Mycobacterium leprae Probable lipase LipE 0.0038 0.0057 0.0356
Toxoplasma gondii heat shock protein 90, putative 0.0121 0.2808 0.9229
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.0718 0.0718
Plasmodium vivax heat shock protein, putative 0.0044 0.0243 0.0864
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.016 0.4099 0.4099
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.6843 1
Trypanosoma cruzi heat shock protein 85, putative 0.0085 0.1606 0.1606
Onchocerca volvulus 0.0038 0.0057 0.2354
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0057 0.0083
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.016 0.4099 0.4099
Leishmania major heat shock protein 83-1 0.0121 0.2808 0.2808
Trypanosoma brucei heat shock protein 84, putative 0.0044 0.0243 0.0243

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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