Detailed information for compound 350356

Basic information

Technical information
  • TDR Targets ID: 350356
  • Name: (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropan ethioamide
  • MW: 273.396 | Formula: C15H19N3S
  • H donors: 0 H acceptors: 1 LogP: 2.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S/C(=N\CCCn1cncc1)/[C@H](c1ccccc1)C
  • InChi: 1S/C15H19N3S/c1-13(14-6-3-2-4-7-14)15(19)17-8-5-10-18-11-9-16-12-18/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,17,19)/t13-/m0/s1
  • InChiKey: FXMZGSXGXXTNAW-ZDUSSCGKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-N-(3-imidazol-1-ylpropyl)-2-phenyl-propanethioamide
  • (2S)-N-[3-(1-imidazolyl)propyl]-2-phenylpropanethioamide
  • (2S)-N-(3-imidazol-1-ylpropyl)-2-phenyl-thiopropionamide
  • thioamide deriv. 72

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminyl-peptide cyclotransferase Starlite/ChEMBL 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_129821 All targets in OG5_129821
Echinococcus granulosus glutaminyl peptide cyclotransferase Get druggable targets OG5_129821 All targets in OG5_129821
Onchocerca volvulus Glutaminyl cyclase homolog Get druggable targets OG5_129821 All targets in OG5_129821
Schistosoma japonicum ko:K00683 glutaminyl-peptide cyclotransferase [EC2.3.2.5], putative Get druggable targets OG5_129821 All targets in OG5_129821
Schistosoma mansoni glutaminyl cyclase (M28 family) Get druggable targets OG5_129821 All targets in OG5_129821
Echinococcus multilocularis glutaminyl peptide cyclotransferase Get druggable targets OG5_129821 All targets in OG5_129821
Brugia malayi Peptidase family M28 containing protein Get druggable targets OG5_129821 All targets in OG5_129821
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 glutaminyl-peptide cyclotransferase 361 aa 292 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Brugia malayi Cathepsin L-like precursor 0.0141 0.5561 0.6431
Onchocerca volvulus 0.0141 0.5561 0.5537
Leishmania major cathepsin L-like protease 0.0141 0.5561 0.5
Schistosoma mansoni cathepsin s 0.0046 0.0914 0.1563
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Loa Loa (eye worm) cysteine protease 0.0141 0.5561 0.6431
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Brugia malayi cathepsin L-like precursor 0.0094 0.3266 0.3751
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Plasmodium vivax vivapain-3 0.0072 0.2195 0.3889
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Entamoeba histolytica cysteine proteinase, putative 0.0094 0.3266 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Trypanosoma cruzi cysteine peptidase, putative 0.0141 0.5561 1
Schistosoma mansoni cathepsin F (C01 family) 0.0141 0.5561 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0141 0.5561 1
Echinococcus granulosus cathepsin l1 0.0094 0.3266 0.5873
Leishmania major cathepsin L-like protease 0.0141 0.5561 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0141 0.5561 1
Echinococcus granulosus cysteine protease 0.0072 0.2195 0.3947
Leishmania major cathepsin L-like protease 0.0141 0.5561 0.5
Brugia malayi Cathepsin L-like precursor 0.0094 0.3266 0.3751
Toxoplasma gondii cathepsin CPL 0.0141 0.5561 1
Schistosoma mansoni cathepsin F (C01 family) 0.0094 0.3266 0.5833
Echinococcus granulosus cathepsin l1 0.0141 0.5561 1
Trypanosoma cruzi cysteine peptidase, putative 0.0141 0.5561 1
Brugia malayi Cathepsin L-like precursor 0.0141 0.5561 0.6431
Loa Loa (eye worm) hypothetical protein 0.0046 0.0914 0.1005
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0816 0.1468
Brugia malayi Cathepsin L-like precursor 0.0046 0.0914 0.1005
Onchocerca volvulus 0.0094 0.3266 0.323
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0046 0.0914 0.1005
Echinococcus granulosus cathepsin L cysteine proteinase 0.0141 0.5561 1
Brugia malayi Peptidase family M28 containing protein 0.0136 0.5361 0.6197
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0094 0.3266 0.5061
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Brugia malayi Pre-SET motif family protein 0.0202 0.8618 1
Leishmania major cathepsin L-like protease 0.0141 0.5561 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0141 0.5561 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0816 0.0891
Loa Loa (eye worm) hypothetical protein 0.0094 0.3266 0.3751
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Onchocerca volvulus 0.0141 0.5561 0.5537
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0816 0.1386
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0141 0.5561 0.4313
Loa Loa (eye worm) ctsf protein 0.0141 0.5561 0.6431
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0816 0.1386
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0816 0.1386
Onchocerca volvulus 0.0141 0.5561 0.5537
Brugia malayi Papain family cysteine protease containing protein 0.0072 0.2195 0.2501
Echinococcus granulosus cathepsin l cysteine peptidase 0.0141 0.5561 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0094 0.3266 0.1372
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Onchocerca volvulus 0.0141 0.5561 0.5537
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0141 0.5561 1
Plasmodium vivax vivapain-2 0.0141 0.5561 1
Leishmania major cathepsin L-like protease 0.0141 0.5561 0.5
Trypanosoma cruzi cysteine protease, putative 0.0072 0.2195 0.2757
Loa Loa (eye worm) hypothetical protein 0.0046 0.0914 0.1005
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0072 0.2195 0.2757
Plasmodium vivax vivapain-2 0.0141 0.5561 1
Loa Loa (eye worm) fibroinase 0.0141 0.5561 0.6431
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.8618 1
Echinococcus multilocularis cathepsin L 0.0072 0.2195 0.3889
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0072 0.2195 0.3889
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0136 0.5361 0.9636
Trichomonas vaginalis set domain proteins, putative 0.023 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Brugia malayi Cathepsin L-like precursor 0.0094 0.3266 0.3751
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0816 0.1468
Brugia malayi cathepsin F-like cysteine proteinase 0.0046 0.0914 0.1005
Onchocerca volvulus Glutaminyl cyclase homolog 0.0136 0.5361 0.5336
Entamoeba histolytica cysteine proteinase, putative 0.0141 0.5561 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0136 0.5361 0.9636
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0141 0.5561 0.6431
Brugia malayi Papain family cysteine protease containing protein 0.0141 0.5561 0.6431
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Plasmodium vivax vivapain-1 0.0072 0.2195 0.3889
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Onchocerca volvulus Cathepsin L homolog 0.0141 0.5561 0.5537
Trypanosoma cruzi cysteine proteinase, putative 0.0072 0.2195 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Brugia malayi Cathepsin L-like precursor 0.0141 0.5561 0.6431
Leishmania major cathepsin L-like protease 0.0141 0.5561 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.3266 0.3751
Plasmodium vivax unspecified product 0.0072 0.2195 0.3889
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Brugia malayi Cathepsin L-like precursor 0.0141 0.5561 0.6431
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0141 0.5561 1
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0136 0.5361 0.9639
Brugia malayi Papain family cysteine protease containing protein 0.0072 0.2195 0.2501
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0816 0.0891
Onchocerca volvulus 0.0141 0.5561 0.5537
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0816 0.1386
Leishmania major cathepsin L-like protease 0.0141 0.5561 0.5
Echinococcus multilocularis cathepsin L cysteine protease 0.0141 0.5561 1
Onchocerca volvulus 0.0141 0.5561 0.5537
Trypanosoma cruzi cysteine peptidase, putative 0.0141 0.5561 1
Echinococcus multilocularis cysteine protease 0.0141 0.5561 1
Trypanosoma cruzi cysteine peptidase, putative 0.0141 0.5561 1
Echinococcus granulosus cathepsin L cysteine protease 0.0072 0.2195 0.3947
Entamoeba histolytica cysteine protease, putative 0.0141 0.5561 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Brugia malayi Cathepsin L-like precursor 0.0141 0.5561 0.6431
Brugia malayi Cathepsin L-like precursor 0.0141 0.5561 0.6431
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0141 0.5561 0.4313
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0053 0.0095
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Loa Loa (eye worm) hypothetical protein 0.0094 0.3266 0.3751
Leishmania major cysteine peptidase A (CPA) 0.0141 0.5561 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Trypanosoma cruzi cruzipain precursor, putative 0.0141 0.5561 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0072 0.2195 0.3889
Trypanosoma cruzi cysteine peptidase, putative 0.0072 0.2195 0.2757
Onchocerca volvulus 0.0141 0.5561 0.5537
Schistosoma mansoni cathepsin F (C01 family) 0.0141 0.5561 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0141 0.5561 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0141 0.5561 0.6431
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0072 0.2195 0.3889
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0816 0.1386
Echinococcus multilocularis cathepsin L cysteine protease 0.0141 0.5561 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0141 0.5561 0.4313
Loa Loa (eye worm) hypothetical protein 0.0136 0.5361 0.6197
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0046 0.0914 0.1005
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Leishmania major cathepsin L-like protease 0.0141 0.5561 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.5561 0.6431
Echinococcus multilocularis cysteine protease 0.0141 0.5561 1
Onchocerca volvulus Cathepsin L homolog 0.0141 0.5561 0.5537
Echinococcus granulosus cathepsin L 0.0072 0.2195 0.3947
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0914 0.1005
Onchocerca volvulus Cathepsin F homolog 0.0141 0.5561 0.5537
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0094 0.3266 0.1372
Trypanosoma cruzi cysteine proteinase, putative 0.0072 0.2195 0.2757
Brugia malayi Cathepsin L-like cysteine proteinase 0.0094 0.3266 0.3751
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0141 0.5561 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0141 0.5561 0.4313
Plasmodium vivax unspecified product 0.0046 0.0914 0.1563

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.51 uM Inhibitory activity against human glutaminyl cyclase ChEMBL. 16420052
Ki (binding) = 3.51 uM Inhibitory activity against human glutaminyl cyclase ChEMBL. 16420052

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

1 literature reference was collected for this gene.

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