Detailed information for compound 1387828

Basic information

Technical information
  • TDR Targets ID: 1387828
  • Name: ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol- 2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfany l]acetate
  • MW: 389.495 | Formula: C17H19N5O2S2
  • H donors: 1 H acceptors: 4 LogP: 3.1 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CSc1nnc(n1C)CNc1scc(n1)c1ccccc1
  • InChi: 1S/C17H19N5O2S2/c1-3-24-15(23)11-26-17-21-20-14(22(17)2)9-18-16-19-13(10-25-16)12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,18,19)
  • InChiKey: VFFHCKSFASCABF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[4-methyl-5-[[(4-phenylthiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
  • 2-[[4-methyl-5-[[(4-phenyl-2-thiazolyl)amino]methyl]-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
  • 2-[[4-methyl-5-[[(4-phenylthiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
  • ethyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate
  • ZINC01340061
  • ASN 05446655
  • MLS000032572
  • SMR000004694
  • {4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative 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
Cryptosporidium parvum scully CG7113-PA, 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
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
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 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
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 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
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 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
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 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 braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, 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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0486 1
Toxoplasma gondii PAN domain-containing protein 0.0329 0.4194 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0059 0.5
Echinococcus multilocularis tumor protein p63 0.036 0.464 0.4608
Brugia malayi Carboxylesterase family protein 0.0069 0.0475 0.9745
Echinococcus multilocularis microtubule associated protein 2 0.0736 1 1
Toxoplasma gondii PAN domain-containing protein 0.0329 0.4194 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0069 0.0475 1
Echinococcus granulosus acetylcholinesterase 0.0069 0.0475 0.0418
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0059 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0736 1 1
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.025 0.0192
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0486 1
Echinococcus granulosus tumor protein p63 0.036 0.464 0.4608
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0059 0.5
Loa Loa (eye worm) carboxylesterase 0.0069 0.0475 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0475 1
Echinococcus multilocularis carboxylesterase 5A 0.0069 0.0475 0.0418
Loa Loa (eye worm) hypothetical protein 0.0069 0.0475 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0069 0.0475 0.0418
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0059 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0059 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.0486 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0486 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0486 0.0429
Echinococcus multilocularis acetylcholinesterase 0.0069 0.0475 0.0418
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0059 0.5
Brugia malayi Carboxylesterase family protein 0.0069 0.0475 0.9745
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0486 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0486 0.0429
Echinococcus granulosus acetylcholinesterase 0.0069 0.0475 0.0418
Echinococcus granulosus carboxylesterase 5A 0.0069 0.0475 0.0418
Onchocerca volvulus 0.0053 0.025 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.025 0.4584
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0059 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0059 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0419 0.8661
Echinococcus multilocularis acetylcholinesterase 0.0069 0.0475 0.0418
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0486 0.0429

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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