Detailed information for compound 1551808

Basic information

Technical information
  • TDR Targets ID: 1551808
  • Name: N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N' -(1,3-thiazol-2-yl)-N-(thiophen-2-ylmethyl)bu tanediamide
  • MW: 422.565 | Formula: C19H26N4O3S2
  • H donors: 2 H acceptors: 4 LogP: 1.89 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)Cc1cccs1)(C)C
  • InChi: 1S/C19H26N4O3S2/c1-4-19(2,3)22-16(25)13-23(12-14-6-5-10-27-14)17(26)8-7-15(24)21-18-20-9-11-28-18/h5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,22,25)(H,20,21,24)
  • InChiKey: KLDWSOPUANKMGX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(1,1-dimethylpropylamino)-2-oxo-ethyl]-N'-thiazol-2-yl-N-(2-thienylmethyl)butanediamide
  • N-[2-(1,1-dimethylpropylamino)-2-oxoethyl]-N'-(2-thiazolyl)-N-(2-thienylmethyl)butanediamide
  • N-[2-(tert-amylamino)-2-keto-ethyl]-N'-thiazol-2-yl-N-(2-thienylmethyl)succinamide
  • N-[2-(2-methylbutan-2-ylamino)-2-oxo-ethyl]-N'-(1,3-thiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide
  • MLS000551944
  • N-[(1,1-Dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-N-thiophen-2-ylmethyl-succinamide
  • SMR000173091
  • ZINC04848371
  • ASN 05395586

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi EGF-like domain containing protein 0.005 0.0163 0.0163
Echinococcus multilocularis protein jagged 1 0.005 0.0163 0.0163
Trypanosoma brucei oligopeptidase b 0.0086 0.1233 0.3271
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.2159 0.2159
Brugia malayi Muscle positioning protein 4 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0173 0.377 0.377
Loa Loa (eye worm) carbonic anhydrase 3 0.0118 0.2159 0.2159
Brugia malayi Animal haem peroxidase family protein 0.0386 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0173 0.377 1
Brugia malayi Calcium binding EGF domain containing protein 0.005 0.0163 0.0163
Brugia malayi EGF-like domain containing protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Trypanosoma cruzi oligopeptidase b 0.0086 0.1233 0.3271
Brugia malayi Animal haem peroxidase family protein 0.0386 1 1
Trypanosoma brucei prolyl endopeptidase 0.0173 0.377 1
Schistosoma mansoni hypothetical protein 0.005 0.0163 0.0163
Echinococcus granulosus Dipeptidyl peptidase 9 0.0139 0.2774 0.2774
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Brugia malayi EGF-like domain containing protein 0.005 0.0163 0.0163
Echinococcus multilocularis slit 2 protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0044 0 0.5
Echinococcus granulosus neural cadherin 0.005 0.0163 0.0163
Schistosoma mansoni notch 0.005 0.0163 0.0163
Brugia malayi Blistered cuticle protein 3 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Echinococcus multilocularis peroxidasin 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Echinococcus granulosus neurogenic locus notch protein 0.005 0.0163 0.0163
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.2159 0.5727
Schistosoma mansoni notch 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Brugia malayi MH2 domain containing protein 0.0144 0.2927 0.2927
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Echinococcus multilocularis neurogenic locus notch protein 4 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0082 0.1099 0.1099
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0086 0.1233 0.3271
Schistosoma mansoni notch 0.005 0.0163 0.0163
Loa Loa (eye worm) blistered cuticle protein 3 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Echinococcus multilocularis fibropellin Ia 0.005 0.0163 0.0163
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0086 0.1233 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0139 0.2774 0.7357
Echinococcus multilocularis prolyl endopeptidase 0.0173 0.377 0.377
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.005 0.0163 0.0163
Toxoplasma gondii prolyl endopeptidase 0.0173 0.377 1
Schistosoma mansoni laminin gamma-3 chain 0.005 0.0163 0.0163
Echinococcus multilocularis neural cadherin 0.005 0.0163 0.0163
Schistosoma mansoni notch 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Echinococcus granulosus neurogenic locus notch protein 0.005 0.0163 0.0163
Echinococcus granulosus prolyl endopeptidase 0.0173 0.377 0.377
Echinococcus granulosus protein jagged 1 0.005 0.0163 0.0163
Brugia malayi Cation transporter family protein 0.0082 0.1099 0.1099
Schistosoma mansoni hypothetical protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Brugia malayi prolyl oligopeptidase family protein 0.0139 0.2774 0.2774
Brugia malayi hypothetical protein 0.0095 0.1476 0.1476
Brugia malayi Cadherin domain containing protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Echinococcus multilocularis neurogenic locus protein delta 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0118 0.2159 0.2159
Brugia malayi EGF-like domain containing protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Schistosoma mansoni peroxidasin 0.0386 1 1
Onchocerca volvulus Peroxidasin homolog 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.377 0.377
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Brugia malayi notch-like transmembrane receptor 0.005 0.0163 0.0163
Loa Loa (eye worm) Notch2 0.005 0.0163 0.0163
Onchocerca volvulus 0.0082 0.1099 0.0952
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0044 0 0.5
Schistosoma mansoni slit 0.005 0.0163 0.0163
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0139 0.2774 0.7357
Echinococcus multilocularis fat cadherin tumor suppressor 0.005 0.0163 0.0163
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.005 0.0163 0.0163
Brugia malayi Cadherin domain containing protein 0.005 0.0163 0.0163
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0383 0.9939 0.9939
Trypanosoma brucei prolyl oligopeptidase, putative 0.0086 0.1233 0.3271
Onchocerca volvulus Peroxidase homolog 0.0386 1 1
Onchocerca volvulus Dual oxidase homolog 0.0386 1 1
Schistosoma mansoni hypothetical protein 0.005 0.0163 0.0163
Onchocerca volvulus Peroxidasin homolog 0.0386 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.2159 0.2159
Loa Loa (eye worm) notch protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0139 0.2774 0.7357
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Echinococcus granulosus carbonic anhydrase II 0.0118 0.2159 0.2159
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0086 0.1233 0.3271
Schistosoma mansoni hypothetical protein 0.005 0.0163 0.0163
Entamoeba histolytica prolyl oligopeptidase family protein 0.0044 0 0.5
Echinococcus multilocularis neurogenic locus notch protein 0.005 0.0163 0.0163
Onchocerca volvulus 0.0386 1 1
Onchocerca volvulus 0.0082 0.1099 0.0952
Brugia malayi EGF-like domain containing protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0118 0.2159 0.2159
Echinococcus multilocularis protein jagged 1 0.005 0.0163 0.0163
Loa Loa (eye worm) animal heme peroxidase 0.0386 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0086 0.1233 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.1476 0.1476
Trypanosoma brucei carbonic anhydrase-like protein 0.0118 0.2159 0.5727
Plasmodium falciparum peptidase, putative 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0383 0.9939 0.9939
Echinococcus granulosus protein jagged 1 0.005 0.0163 0.0163
Echinococcus granulosus peroxidasin 0.0386 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0139 0.2774 0.2774
Schistosoma mansoni septate junction protein 0.005 0.0163 0.0163
Giardia lamblia High cysteine protein 0.005 0.0163 1
Echinococcus multilocularis neurogenic locus notch protein 0.005 0.0163 0.0163
Loa Loa (eye worm) animal heme peroxidase 0.0386 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0082 0.1099 0.1099
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0044 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0386 1 1
Brugia malayi EGF-like domain containing protein 0.005 0.0163 0.0163
Schistosoma mansoni cell polarity protein 0.005 0.0163 0.0163
Echinococcus multilocularis notch 0.005 0.0163 0.0163
Entamoeba histolytica prolyl oligopeptidase family protein 0.0044 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Loa Loa (eye worm) animal heme peroxidase 0.0386 1 1
Toxoplasma gondii EGF family domain-containing protein 0.005 0.0163 0.0432
Echinococcus granulosus notch 0.005 0.0163 0.0163
Brugia malayi Peroxidasin 0.0386 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0139 0.2774 0.6072
Schistosoma mansoni notch 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Plasmodium vivax hypothetical protein, conserved 0.0044 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0139 0.2774 0.7357
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0383 0.9939 0.9937
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Echinococcus multilocularis protein jagged 2 0.005 0.0163 0.0163
Schistosoma mansoni hypothetical protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0129 0.2473 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.2159 0.5727
Schistosoma mansoni hypothetical protein 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Trypanosoma cruzi prolyl endopeptidase 0.0173 0.377 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1099 0.1099
Echinococcus multilocularis neurogenic locus protein delta 0.005 0.0163 0.0163
Echinococcus granulosus protein jagged 2 0.005 0.0163 0.0163
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2927 0.2927
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Echinococcus granulosus protein jagged 2 0.005 0.0163 0.0163
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0173 0.377 0.377
Schistosoma mansoni hypothetical protein 0.005 0.0163 0.0163
Onchocerca volvulus Peroxidase homolog 0.0386 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0118 0.2159 0.2159
Echinococcus granulosus neurogenic locus protein delta 0.005 0.0163 0.0163
Schistosoma mansoni notch 0.005 0.0163 0.0163
Echinococcus granulosus delta-like protein 1 0.005 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Brugia malayi prolyl oligopeptidase family protein 0.0383 0.9939 0.9939
Brugia malayi EGF-like domain containing protein 0.005 0.0163 0.0163
Onchocerca volvulus 0.0386 1 1
Brugia malayi Delta serrate ligand family protein 0.005 0.0163 0.0163
Schistosoma mansoni peroxidasin 0.0386 1 1
Brugia malayi GCC2 and GCC3 family protein 0.005 0.0163 0.0163
Brugia malayi Calcium binding EGF domain containing protein 0.005 0.0163 0.0163
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0139 0.2774 0.7357
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0082 0.1099 0.1099
Onchocerca volvulus Chorion peroxidase homolog 0.0386 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0173 0.377 0.377
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0383 0.9939 0.9939
Loa Loa (eye worm) animal heme peroxidase 0.0386 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0139 0.2774 0.2774
Loa Loa (eye worm) hypothetical protein 0.0076 0.0933 0.0933
Leishmania major carbonic anhydrase-like protein 0.0118 0.2159 0.365
Onchocerca volvulus Prolyl endopeptidase homolog 0.0173 0.377 0.3667
Onchocerca volvulus 0.0386 1 1
Onchocerca volvulus 0.0082 0.1099 0.0952
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0086 0.1233 0.3271
Trichomonas vaginalis conserved hypothetical protein 0.0044 0 0.5
Echinococcus granulosus fibropellin Ia 0.005 0.0163 0.0163
Echinococcus granulosus neurogenic locus notch protein 4 0.005 0.0163 0.0163
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0118 0.2159 0.2159
Loa Loa (eye worm) hypothetical protein 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0163 0.0163
Loa Loa (eye worm) prolyl oligopeptidase 0.0383 0.9939 0.9939
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0044 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2927 0.2927
Brugia malayi Animal haem peroxidase family protein 0.0386 1 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0044 0 0.5
Trypanosoma cruzi oligopeptidase b 0.0086 0.1233 0.3271
Entamoeba histolytica hypothetical protein, conserved 0.0044 0 0.5
Echinococcus granulosus slit 2 protein 0.005 0.0163 0.0163

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 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

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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