Detailed information for compound 1898915

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 281.316 | Formula: C7H14F3NO3S2
  • H donors: 3 H acceptors: 3 LogP: -1.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.[O-][S+](CC[C@@H](CS)N)C
  • InChi: 1S/C5H13NOS2.C2HF3O2/c1-9(7)3-2-5(6)4-8;3-2(4,5)1(6)7/h5,8H,2-4,6H2,1H3;(H,6,7)/t5-,9?;/m0./s1
  • InChiKey: GHIZSDRJSYGDOW-DZXBWKEJSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens membrane metallo-endopeptidase Starlite/ChEMBL References
Homo sapiens alanyl (membrane) aminopeptidase 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_127217 All targets in OG5_127217
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium ulcerans zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus granulosus endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma mansoni family M13 unassigned peptidase (M13 family) Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Toxoplasma gondii peptidase family M13 protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Onchocerca volvulus Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium leprae probable zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Neospora caninum hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus multilocularis endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum IPR000718,Peptidase M13, neprilysin,domain-containing Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative Get druggable targets OG5_127344 All targets in OG5_127344

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus puromycin sensitive aminopeptidase alanyl (membrane) aminopeptidase 967 aa 976 aa 28.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.7118 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.7118 0.8341
Brugia malayi Peptidase family M13 containing protein 0.0114 0.7118 0.7118
Loa Loa (eye worm) hypothetical protein 0.0084 0.4172 0.4889
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.7118 0.8341
Loa Loa (eye worm) hypothetical protein 0.0128 0.8533 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.7118 0.5
Echinococcus granulosus aminopeptidase N 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.7118 0.8341
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0 0.5
Echinococcus multilocularis aminopeptidase N 0.0143 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.1525 0.2142
Loa Loa (eye worm) hypothetical protein 0.0086 0.4368 0.5119
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.4368 0.5119
Trypanosoma cruzi aminopeptidase, putative 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.4172 0.4889
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0058 0.1525 0.2142
Loa Loa (eye worm) hypothetical protein 0.0086 0.4368 0.5119
Onchocerca volvulus 0.0143 1 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0042 0 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.7295 0.8549
Onchocerca volvulus 0.0056 0.1422 0.1422
Entamoeba histolytica aminopeptidase, putative 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.1422 0.1666
Loa Loa (eye worm) hypothetical protein 0.0086 0.4368 0.5119
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0042 0 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.7118 0.7118
Loa Loa (eye worm) hypothetical protein 0.0086 0.4368 0.5119
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0042 0 0.5
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.7118 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.4172 0.4889
Loa Loa (eye worm) hypothetical protein 0.0101 0.5828 0.683
Trypanosoma cruzi Aminopeptidase M1, putative 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.4368 0.5119
Loa Loa (eye worm) hypothetical protein 0.0084 0.4172 0.4889
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.7118 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0058 0.1525 0.2142
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0 0.5
Schistosoma mansoni neprilysin-2 (M13 family) 0.0058 0.1525 0.2142
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.7118 0.7118
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.4172 0.4889
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0058 0.1525 0.2142
Toxoplasma gondii peptidase family M13 protein 0.0114 0.7118 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.4172 0.4889
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.7118 0.7118

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 11 nM Inhibition of human recombinant APN using L-Ala-beta-NA as substrate after 30 mins by fluorimetry ChEMBL. 24927250
Ki (binding) = 11 nM Inhibition of recombinant human Aminopeptidase N using L-Ala-beta-NA as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorometry ChEMBL. 26241877
Ki (binding) > 10000 nM Inhibition of recombinant human Neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorometry ChEMBL. 26241877

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

2 literature references were collected for this gene.

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