Detailed information for compound 1229281

Basic information

Technical information
  • TDR Targets ID: 1229281
  • Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[( 4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
  • MW: 377.504 | Formula: C16H15N3O2S3
  • H donors: 1 H acceptors: 3 LogP: 4.1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1csc(n1)NC(=O)CSc1scc(n1)C
  • InChi: 1S/C16H15N3O2S3/c1-10-7-23-16(17-10)24-9-14(20)19-15-18-13(8-22-15)11-3-5-12(21-2)6-4-11/h3-8H,9H2,1-2H3,(H,18,19,20)
  • InChiKey: MEDCWZMCXFJAHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-(4-methylthiazol-2-yl)sulfanyl-acetamide
  • N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-[(4-methyl-2-thiazolyl)thio]acetamide
  • N-[4-(4-methoxyphenyl)thiazol-2-yl]-2-[(4-methylthiazol-2-yl)thio]acetamide
  • N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamide
  • ZINC01018846
  • MLS000548455
  • SMR000115689
  • AP-853/42939708
  • ASN 09837880
  • STK226434

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0012 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0 0.5
Toxoplasma gondii ATPase, AAA family protein 0.0012 0 0.5
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0 0.5
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0012 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0 0.5
Chlamydia trachomatis DNA ligase 0.0012 0 0.5
Trypanosoma cruzi FHA domain containing protein, putative 0.0012 0 0.5
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Giardia lamblia Replication factor C, subunit 1 0.0012 0 0.5
Trichomonas vaginalis replication factor C large subunit, putative 0.0012 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Treponema pallidum DNA ligase (lig) 0.0012 0 0.5
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0 0.5
Plasmodium falciparum replication factor C subunit 1, putative 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Schistosoma mansoni hypothetical protein 0.0043 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 55.7 um PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ] ChEMBL. No reference
EC50 (functional) > 55.7 um PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ] ChEMBL. No reference
Potency (functional) 11.5821 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) 12.5893 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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