Detailed information for compound 1062515

Basic information

Technical information
  • TDR Targets ID: 1062515
  • Name: N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-pyridi n-2-ylethyl]-N-phenylthiadiazole-4-carboxamid e
  • MW: 409.505 | Formula: C21H23N5O2S
  • H donors: 1 H acceptors: 5 LogP: 3.31 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)C(N(C(=O)c1csnn1)c1ccccc1)c1ccccn1)(C)C
  • InChi: 1S/C21H23N5O2S/c1-4-21(2,3)23-19(27)18(16-12-8-9-13-22-16)26(15-10-6-5-7-11-15)20(28)17-14-29-25-24-17/h5-14,18H,4H2,1-3H3,(H,23,27)
  • InChiKey: QQSTYIBJOQUPIZ-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-(1,1-dimethylpropylamino)-2-oxo-1-(2-pyridyl)ethyl]-N-phenyl-thiadiazole-4-carboxamide
  • N-[2-(1,1-dimethylpropylamino)-2-oxo-1-(2-pyridyl)ethyl]-N-phenyl-4-thiadiazolecarboxamide
  • N-[2-(tert-amylamino)-2-keto-1-(2-pyridyl)ethyl]-N-phenyl-thiadiazole-4-carboxamide
  • N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-pyridin-2-yl-ethyl]-N-phenyl-1,2,3-thiadiazole-4-carboxamide
  • MLS000764973
  • SMR000286778
  • ASN 06546194

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545

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
Schistosoma mansoni inositol transporter 0.0441 1 1
Schistosoma mansoni sodium/solute symporter 0.0112 0.1659 0.0795
Echinococcus multilocularis solute carrier family 5 0.0441 1 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0091 0.0969
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0939 0.5661
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0091 0.0548
Schistosoma mansoni inositol transporter 0.0441 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0112 0.1659 0.5
Brugia malayi Heterochromatin protein 1 0.0084 0.0939 0.5661
Echinococcus granulosus high affinity choline transporter 1 0.0112 0.1659 0.0795
Loa Loa (eye worm) hypothetical protein 0.0112 0.1659 1
Echinococcus multilocularis high affinity choline transporter 1 0.0112 0.1659 0.0795
Schistosoma mansoni high-affinity choline transporter 0.0112 0.1659 0.0795
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0112 0.1659 0.0795
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0112 0.1659 0.0795
Onchocerca volvulus 0.0112 0.1659 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0441 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0939 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0939 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0441 1 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0091 0.0969
Echinococcus granulosus solute carrier family 5 0.0441 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.1659 1
Brugia malayi Sodium:solute symporter family protein 0.0112 0.1659 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0441 1 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0441 1 1
Brugia malayi GH02984p 0.0112 0.1659 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 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 (functional) 15.8489 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
Potency (functional) 141.2538 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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