Detailed information for compound 1228659

Basic information

Technical information
  • TDR Targets ID: 1228659
  • Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol- 3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)ace tamide
  • MW: 379.52 | Formula: C18H29N5O2S
  • H donors: 2 H acceptors: 4 LogP: 4.05 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)NC(=O)NCC(C)C)nnc1C1CCCCC1
  • InChi: 1S/C18H29N5O2S/c1-4-10-23-16(14-8-6-5-7-9-14)21-22-18(23)26-12-15(24)20-17(25)19-11-13(2)3/h4,13-14H,1,5-12H2,2-3H3,(H2,19,20,24,25)
  • InChiKey: BMBAZMILIXTVNR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(isobutylcarbamoyl)acetamide
  • 2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-N-[(isobutylamino)-oxomethyl]acetamide
  • 2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-N-(isobutylcarbamoyl)acetamide
  • 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)ethanamide
  • T5425751
  • ZINC03532259
  • MLS000057380
  • SMR000068841

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.1105 0.9097 0.9097
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0501 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0631 0.6124
Mycobacterium ulcerans hypothetical protein 0.0079 0.0501 0.1618
Brugia malayi FXNA 0.0079 0.0501 0.1424
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0455 0.8033
Brugia malayi hypothetical protein 0.0439 0.352 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.0631 0.5
Echinococcus multilocularis expressed protein 0.0029 0.0082 0.0084
Loa Loa (eye worm) runx1 0.0055 0.0302 0.0302
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0631 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0079 0.0501 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1048 0.1048
Echinococcus granulosus neuropeptide receptor A26 0.0461 0.3698 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.0264 0.4329
Brugia malayi PA domain containing protein 0.0029 0.0082 0.0234
Onchocerca volvulus 0.0439 0.352 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.0041 0.0185 0.0185
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0631 0.6124
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.0631 0.1707
Echinococcus multilocularis geminin 0.0168 0.1248 0.1279
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0108 0.0743 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.0359 0.0368
Leishmania major hypothetical protein, conserved 0.0079 0.0501 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0455 0.0717
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.0359 0.097
Brugia malayi leucyl aminopeptidase 0.0079 0.0501 0.1424
Echinococcus granulosus geminin 0.0168 0.1248 0.3375
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.0631 1
Onchocerca volvulus Fxna peptidase homolog 0.0079 0.0501 0.1218
Onchocerca volvulus Fxna peptidase homolog 0.0079 0.0501 0.1218
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0631 1
Echinococcus multilocularis Protein lozenge 0.0055 0.0302 0.031
Loa Loa (eye worm) PA domain-containing protein 0.0029 0.0082 0.0082
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0079 0.0501 0.0514
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0264 0.0416
Leishmania major glutaminyl cyclase, putative 0.0079 0.0501 1
Loa Loa (eye worm) hypothetical protein 0.0805 0.6581 0.6581
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0345 0.0979
Loa Loa (eye worm) hypothetical protein 0.0439 0.352 0.352
Echinococcus multilocularis neuropeptide s receptor 0.0461 0.3698 0.379
Schistosoma mansoni hypothetical protein 0.0168 0.1248 0.1969
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0185 0.0526
Loa Loa (eye worm) hypothetical protein 0.0079 0.0501 0.0501
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.0264 0.027
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0631 1
Echinococcus multilocularis e3 ubiquitin protein ligase RNF13 0.0029 0.0082 0.0084
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.0264 0.0713
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0079 0.0501 0.1355
Schistosoma mansoni zinc finger protein 0.0029 0.0082 0.013
Brugia malayi MAP kinase sur-1 0.0051 0.0264 0.0749
Loa Loa (eye worm) hypothetical protein 0.0079 0.0501 0.0501
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.1184 0.9758 1
Echinococcus multilocularis er degradation enhancing alpha mannosidase er degradation enhancer mannosidase alpha 0.0029 0.0082 0.0084
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0079 0.0501 0.0514
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.0631 0.0647
Echinococcus multilocularis neuropeptide receptor A26 0.0461 0.3698 0.379
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0345 0.0345
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0108 0.0743 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0455 0.6779
Brugia malayi MH2 domain containing protein 0.0144 0.1048 0.2977
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.0359 0.4744
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.0264 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.0631 0.0631
Onchocerca volvulus 0.0079 0.0501 0.1218
Echinococcus granulosus neuropeptide s receptor 0.0461 0.3698 1
Schistosoma mansoni protease 0.0029 0.0082 0.013
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0079 0.0501 0.0791
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.0264 0.3303
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0079 0.0501 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0804 0.6577 0.674
Trypanosoma brucei protein kinase, putative 0.0051 0.0264 0.4329
Echinococcus granulosus expressed protein 0.0029 0.0082 0.0223
Brugia malayi nicalin 0.0079 0.0501 0.1424
Loa Loa (eye worm) hypothetical protein 0.006 0.0345 0.0345
Loa Loa (eye worm) hypothetical protein 0.0079 0.0501 0.0501
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.0029 0.0082 0.0223
Schistosoma mansoni mannosyl-oligosaccharidealpha-12-mannosidase-r el ated 0.0029 0.0082 0.013
Trypanosoma cruzi glutaminyl cyclase, putative 0.0079 0.0501 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0079 0.0501 0.1355
Onchocerca volvulus Glutaminyl cyclase homolog 0.0079 0.0501 0.1218
Brugia malayi follicle stimulating hormone receptor 0.0282 0.2202 0.6257
Mycobacterium tuberculosis Conserved protein 0.0079 0.0501 0.3705
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.0264 0.027
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0282 0.2202 0.2202
Loa Loa (eye worm) leucyl aminopeptidase 0.0079 0.0501 0.0501
Schistosoma mansoni Fxna peptidase (M28 family) 0.0079 0.0501 0.0791
Echinococcus granulosus e3 ubiquitin protein ligase RNF13 0.0029 0.0082 0.0223
Toxoplasma gondii hypothetical protein 0.0079 0.0501 0.763
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0079 0.0501 0.0791
Schistosoma mansoni nicalin (M28 family) 0.0079 0.0501 0.0791
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0631 1
Brugia malayi Probable ClpP-like protease 0.0094 0.0631 0.1794
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0455 0.0717
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.0264 0.0713
Toxoplasma gondii hypothetical protein 0.0033 0.0113 0.0556
Onchocerca volvulus Fxna peptidase homolog 0.0079 0.0501 0.1218
Trypanosoma brucei glutaminyl cyclase, putative 0.0079 0.0501 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0631 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0345 0.0979
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0455 0.2489
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1048 0.1048
Loa Loa (eye worm) hypothetical protein 0.0439 0.352 0.352
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.0631 1
Schistosoma mansoni lozenge 0.0055 0.0302 0.0476
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0501 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0079 0.0501 0.0514
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.0631 0.0996
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0631 0.5
Brugia malayi Peptidase family M28 containing protein 0.0079 0.0501 0.1424
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0501 1
Schistosoma mansoni zinc finger protein 0.0029 0.0082 0.013
Schistosoma mansoni hypothetical protein 0.0041 0.0185 0.0292
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0455 0.1229
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0079 0.0501 0.1355
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0455 0.0466
Schistosoma mansoni hypothetical protein 0.0168 0.1248 0.1969
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0776 0.6339 1
Toxoplasma gondii peptidase, M28 family protein 0.0079 0.0501 0.763

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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

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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