Detailed information for compound 1416187

Basic information

Technical information
  • TDR Targets ID: 1416187
  • Name: 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol- 3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetami de
  • MW: 429.493 | Formula: C20H23N5O4S
  • H donors: 2 H acceptors: 3 LogP: 2.87 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cccc(c1)c1nnc(n1N)SCC(=O)Nc1cc(OC)cc(c1)OC
  • InChi: 1S/C20H23N5O4S/c1-4-29-15-7-5-6-13(8-15)19-23-24-20(25(19)21)30-12-18(26)22-14-9-16(27-2)11-17(10-14)28-3/h5-11H,4,12,21H2,1-3H3,(H,22,26)
  • InChiKey: IITJFEVOEXSPSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]thio]-N-(3,5-dimethoxyphenyl)acetamide
  • 2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)ethanamide
  • ST5084010
  • MLS000082372
  • SMR000043457
  • ZINC02207257

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Glycosyl transferase, family 35 0.0111 0.3475 0.2682
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.1952 1
Schistosoma mansoni glycogen phosphorylase 0.0111 0.3475 0.2682
Entamoeba histolytica glycogen phosphorylase, putative 0.0111 0.3475 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.1952 0.2012
Schistosoma mansoni P2X receptor subunit 0.0288 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0288 1 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0111 0.3475 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0111 0.3475 0.2682
Echinococcus granulosus glycogen phosphorylase 0.0111 0.3475 0.2682
Echinococcus granulosus p2X purinoceptor 4 0.0288 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.1952 1
Echinococcus multilocularis p2X purinoceptor 4 0.0288 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0329 0.5
Schistosoma mansoni P2X receptor subunit 0.0288 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0288 1 1
Schistosoma mansoni P2X receptor subunit 0.0288 1 1
Chlamydia trachomatis glycogen phosphorylase 0.0111 0.3475 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.9697 1
Echinococcus granulosus glycogen phosphorylase 0.0111 0.3475 0.2682
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1084 0.0806
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1084 0.1118
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0329 0.5
Schistosoma mansoni glycogen phosphorylase 0.0111 0.3475 0.2682
Schistosoma mansoni glycogen phosphorylase 0.0048 0.1163 0.0088
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0329 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0111 0.3475 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0329 0.5
Giardia lamblia Glycogen phosphorylase 0.0111 0.3475 0.5
Brugia malayi hypothetical protein 0.0025 0.0329 0.0339
Loa Loa (eye worm) glycogen phosphorylase 0.0111 0.3475 0.3359
Brugia malayi follicle stimulating hormone receptor 0.028 0.9697 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0111 0.3475 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0329 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0111 0.3475 0.2682
Entamoeba histolytica glycogen phosphorylase, putative 0.0111 0.3475 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1952 1
Echinococcus multilocularis p2X purinoceptor 4 0.0288 1 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1952 0.0973
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1952 0.0973
Echinococcus granulosus Glycosyl transferase family 35 0.0111 0.3475 0.2682
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1952 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.1952 0.0973
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.178 0.1549
Schistosoma mansoni P2X receptor subunit 0.0288 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0329 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0329 0.5
Brugia malayi carbohydrate phosphorylase 0.0111 0.3475 0.3584

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 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 Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 89.1251 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

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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