Detailed information for compound 1247517

Basic information

Technical information
  • TDR Targets ID: 1247517
  • Name: N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-ethyl -5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]a cetamide
  • MW: 374.484 | Formula: C16H18N6OS2
  • H donors: 1 H acceptors: 5 LogP: 2.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SCC(=O)Nc2sc(c(n2)C)C)nnc1c1cccnc1
  • InChi: 1S/C16H18N6OS2/c1-4-22-14(12-6-5-7-17-8-12)20-21-16(22)24-9-13(23)19-15-18-10(2)11(3)25-15/h5-8H,4,9H2,1-3H3,(H,18,19,23)
  • InChiKey: FYRYFXNGNRPNDF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4,5-dimethylthiazol-2-yl)-2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(4,5-dimethyl-2-thiazolyl)-2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(4,5-dimethylthiazol-2-yl)-2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • ASN 04028692
  • ZINC00905251
  • STK289113
  • MLS000072968
  • N-(4,5-Dimethyl-thiazol-2-yl)-2-(4-ethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
  • SMR000002834

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B 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) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Loa Loa (eye worm) hypothetical protein 0.0052 0.4417 0.4769
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0166 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.3667 0.356
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0166 0.0179
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0166 0.0225
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0166 0.5
Toxoplasma gondii exonuclease III APE 0.0022 0.0166 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.444 0.4794
Schistosoma mansoni bromodomain containing protein 0.0076 0.7978 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.444 0.6033
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0618 0.0667
Echinococcus granulosus zinc finger protein 0.0024 0.0435 0.0592
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0947 0.1188
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0166 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0166 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0106 0.0114
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.444 0.5566
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0166 0.5
Schistosoma mansoni zinc finger protein 0.0024 0.0435 0.0546
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.444 0.6033
Loa Loa (eye worm) hypothetical protein 0.0049 0.4087 0.4413
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0166 0.0225
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.736 1
Brugia malayi PHD-finger family protein 0.003 0.1356 0.121
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0166 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.3679 0.3972
Schistosoma mansoni hypothetical protein 0.0025 0.0618 0.0774
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0166 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0947 0.1287
Schistosoma mansoni ap endonuclease 0.0022 0.0166 0.0208
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.444 0.6033
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4427
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.444 0.4346
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0166 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.444 0.5566
Loa Loa (eye worm) hypothetical protein 0.0085 0.9262 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0947 0.1287
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0166 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0166 0.5
Schistosoma mansoni ap endonuclease 0.0022 0.0166 0.0208
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0166 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0166 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.444 0.6033
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0166 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0166 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.444 0.5566
Echinococcus multilocularis zinc finger protein 0.0024 0.0435 0.0592

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0588 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 11.6891 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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