Detailed information for compound 1271015

Basic information

Technical information
  • TDR Targets ID: 1271015
  • Name: ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[2, 3-e][1,2,4]triazol-5-yl)-(3-methoxyphenyl)met hyl]piperazine-1-carboxylate
  • MW: 431.509 | Formula: C20H25N5O4S
  • H donors: 1 H acceptors: 4 LogP: 2.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)C(c1sc2n(c1O)nc(n2)C)c1cccc(c1)OC
  • InChi: 1S/C20H25N5O4S/c1-4-29-20(27)24-10-8-23(9-11-24)16(14-6-5-7-15(12-14)28-3)17-18(26)25-19(30-17)21-13(2)22-25/h5-7,12,16,26H,4,8-11H2,1-3H3
  • InChiKey: AIQAEWYTQGMVPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[(6-hydroxy-2-methyl-thiazolo[2,3-e][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
  • 4-[(6-hydroxy-2-methyl-5-thiazolo[2,3-e][1,2,4]triazolyl)-(3-methoxyphenyl)methyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-[(6-hydroxy-2-methyl-thiazolo[2,3-e][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylic acid ethyl ester
  • ethyl 4-[(6-hydroxy-2-methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3-methoxyphenyl)methyl]piperazine-1-carboxylate
  • MLS000045182
  • SMR000026782

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens core-binding factor, beta subunit No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
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
Mycobacterium ulcerans transglutaminase family protein 0.0973 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0973 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0535 0 0.5
Echinococcus multilocularis Transglutaminase 0.0973 1 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0973 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0973 1 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.0973 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0973 1 0.5
Onchocerca volvulus 0.0973 1 1
Schistosoma mansoni hypothetical protein 0.0973 1 0.5
Giardia lamblia Transglutaminase/protease, putative 0.0973 1 0.5
Echinococcus granulosus Transglutaminase 0.0973 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0973 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0973 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0973 1 0.5
Giardia lamblia Hypothetical protein 0.0973 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0535 0 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0973 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0973 1 0.5
Mycobacterium tuberculosis Long conserved protein 0.0973 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 5.0119 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 7.3078 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 10.4179 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
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 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

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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