Detailed information for compound 1406741

Basic information

Technical information
  • TDR Targets ID: 1406741
  • Name: N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-ph enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • MW: 487.53 | Formula: C25H21N5O4S
  • H donors: 1 H acceptors: 6 LogP: 5.58 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1NC(=O)CSc1nc(nn1C(=O)c1cccc(c1)[N+](=O)[O-])c1ccccc1
  • InChi: 1S/C25H21N5O4S/c1-2-17-9-6-7-14-21(17)26-22(31)16-35-25-27-23(18-10-4-3-5-11-18)28-29(25)24(32)19-12-8-13-20(15-19)30(33)34/h3-15H,2,16H2,1H3,(H,26,31)
  • InChiKey: WJCMARXADJORHB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-ethylphenyl)-2-[[2-[(3-nitrophenyl)-oxomethyl]-5-phenyl-1,2,4-triazol-3-yl]thio]acetamide
  • N-(2-ethylphenyl)-2-[[2-(3-nitrobenzoyl)-5-phenyl-1,2,4-triazol-3-yl]thio]acetamide
  • N-(2-ethylphenyl)-2-[[2-(3-nitrophenyl)carbonyl-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • BAS 01842523
  • MLS000549734
  • N-(2-Ethyl-phenyl)-2-[2-(3-nitro-benzoyl)-5-phenyl-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
  • SMR000177099

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.0611 0.1347
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0153 0.4538 1
Trypanosoma cruzi casein kinase, putative 0.0153 0.4538 1
Loa Loa (eye worm) protein kinase domain-containing protein 0.0122 0.3185 0.7018
Brugia malayi Cytochrome P450 family protein 0.0063 0.0611 0.1347
Echinococcus granulosus casein kinase I gamma 0.0122 0.3185 0.7018
Entamoeba histolytica casein kinase, putative 0.0153 0.4538 1
Echinococcus multilocularis casein kinase I alpha 0.0153 0.4538 1
Trichomonas vaginalis CK1 family protein kinase 0.0153 0.4538 1
Echinococcus multilocularis casein kinase I alpha 0.0153 0.4538 1
Echinococcus granulosus casein kinase I alpha 0.0153 0.4538 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.015 0.4411 0.9721
Trichomonas vaginalis CK1 family protein kinase 0.0153 0.4538 1
Loa Loa (eye worm) casein kinase 0.0119 0.3058 0.6738
Echinococcus granulosus casein kinase I delta 0.0153 0.4538 1
Onchocerca volvulus 0.0153 0.4538 1
Plasmodium vivax casein kinase 1, putative 0.0153 0.4538 1
Schistosoma mansoni serine/threonine protein kinase 0.0153 0.4538 1
Brugia malayi casein kinase I 0.0153 0.4538 1
Trypanosoma cruzi casein kinase, putative 0.0153 0.4538 1
Echinococcus multilocularis casein kinase I alpha 0.0153 0.4538 1
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0153 0.4538 1
Trypanosoma cruzi casein kinase, putative 0.0153 0.4538 1
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0153 0.4538 1
Trypanosoma cruzi casein kinase, putative 0.0153 0.4538 1
Echinococcus multilocularis casein kinase I delta 0.0153 0.4538 1
Onchocerca volvulus 0.015 0.4411 0.9721
Schistosoma mansoni serine/threonine protein kinase 0.0122 0.3185 0.7018
Toxoplasma gondii casein kinase I 0.0153 0.4538 1
Echinococcus multilocularis casein kinase I delta 0.0153 0.4538 1
Echinococcus granulosus casein kinase I alpha 0.0153 0.4538 1
Echinococcus granulosus casein kinase I alpha 0.0153 0.4538 1
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0153 0.4538 1
Echinococcus granulosus casein kinase i 0.0153 0.4538 1
Leishmania major casein kinase, putative 0.0153 0.4538 1
Brugia malayi casein kinase 1, delta 0.0153 0.4538 1
Entamoeba histolytica casein kinase 1, putative 0.0153 0.4538 1
Brugia malayi Protein kinase domain containing protein 0.0122 0.3185 0.7018
Trypanosoma brucei casein kinase I, isoform 2 0.0153 0.4538 1
Giardia lamblia Kinase, CK1 Casein kinase 0.0153 0.4538 1
Echinococcus multilocularis casein kinase I gamma 0.0122 0.3185 0.7018
Trichomonas vaginalis CK1 family protein kinase 0.0153 0.4538 1
Echinococcus multilocularis casein kinase i 0.0153 0.4538 1
Schistosoma mansoni protein kinase 0.0153 0.4538 1
Plasmodium falciparum casein kinase 1 0.0153 0.4538 1
Echinococcus granulosus casein kinase I delta 0.0153 0.4538 1
Trypanosoma cruzi casein kinase, putative 0.0153 0.4538 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.398107171 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.446683592 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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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