Detailed information for compound 937247

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.393 | Formula: C16H18FN3O7S
  • H donors: 3 H acceptors: 5 LogP: -0.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]1OS(=O)(=O)c1ccc(cc1)C)O)n1cc(F)c(nc1=O)N
  • InChi: 1S/C16H18FN3O7S/c1-8-2-4-9(5-3-8)28(24,25)27-13-11(7-21)26-15(12(13)22)20-6-10(17)14(18)19-16(20)23/h2-6,11-13,15,21-22H,7H2,1H3,(H2,18,19,23)/t11-,12-,13+,15-/m1/s1
  • InChiKey: DUGXNSBFWKPUQX-GUIRCDHDSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.1465 0.2495 0.2495
Loa Loa (eye worm) hypothetical protein 0.1082 0.153 0.153
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.1465 0.2495 0.2093
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Loa Loa (eye worm) hypothetical protein 0.1465 0.2495 0.2495
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0678 0.0508 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.1082 0.153 0.153
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0678 0.0508 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0739 0.0663 0.2658
Echinococcus granulosus endothelin converting enzyme 1 0.1465 0.2495 0.5601
Entamoeba histolytica aminopeptidase, putative 0.0678 0.0508 0.5
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0739 0.0663 0.2658
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0678 0.0508 0.2037
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Mycobacterium leprae probable zinc metalloprotease 0.1465 0.2495 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0678 0.0508 0.5
Loa Loa (eye worm) hypothetical protein 0.1082 0.153 0.153
Loa Loa (eye worm) hypothetical protein 0.1108 0.1594 0.1594
Loa Loa (eye worm) peptidase family M1 containing protein 0.1818 0.3386 0.3386
Brugia malayi Peptidase family M13 containing protein 0.1465 0.2495 0.2093
Loa Loa (eye worm) hypothetical protein 0.1108 0.1594 0.1594
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0678 0.0508 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0678 0.0508 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1465 0.2495 1
Loa Loa (eye worm) hypothetical protein 0.1465 0.2495 0.2495
Mycobacterium ulcerans zinc metalloprotease 0.1465 0.2495 1
Toxoplasma gondii peptidase family M13 protein 0.1465 0.2495 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0678 0.0508 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0678 0.0508 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.1082 0.153 0.153
Loa Loa (eye worm) hypothetical protein 0.1563 0.2743 0.2743
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Echinococcus multilocularis aminopeptidase N 0.2241 0.4454 1
Loa Loa (eye worm) hypothetical protein 0.1986 0.381 0.381
Trypanosoma cruzi Aminopeptidase M1, putative 0.0678 0.0508 0.5
Onchocerca volvulus 0.2241 0.4454 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0678 0.0508 0.2037
Loa Loa (eye worm) hypothetical protein 0.1082 0.153 0.153
Loa Loa (eye worm) hypothetical protein 0.0726 0.0629 0.0629
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.4438 1 1
Echinococcus granulosus aminopeptidase N 0.2241 0.4454 1
Onchocerca volvulus 0.0726 0.0629 0.0307
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0739 0.0663 0.2658
Loa Loa (eye worm) hypothetical protein 0.1108 0.1594 0.1594
Loa Loa (eye worm) aminopeptidase N 0.0678 0.0508 0.0508
Loa Loa (eye worm) hypothetical protein 0.1108 0.1594 0.1594
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0678 0.0508 0.1141
Loa Loa (eye worm) hypothetical protein 0.1108 0.1594 0.1594
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0678 0.0508 0.5
Loa Loa (eye worm) hypothetical protein 0.1082 0.153 0.153
Brugia malayi Peptidase family M1 containing protein 0.2241 0.4454 0.4157
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0739 0.0663 0.2658
Trypanosoma brucei Aminopeptidase M1, putative 0.0678 0.0508 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Loa Loa (eye worm) hypothetical protein 0.1108 0.1594 0.1594
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.1465 0.2495 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Echinococcus multilocularis endothelin converting enzyme 1 0.1465 0.2495 0.5601
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0678 0.0508 0.1141
Schistosoma mansoni neprilysin-2 (M13 family) 0.0739 0.0663 0.2658

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.02 ug ml-1 The compound was tested for anticancer activity against P815 (sensitive) cell lines of mouse leukemia ChEMBL. 7420353
ID50 (functional) = 0.06 ug ml-1 The compound was tested for anticancer activity against L5178Y (sensitive) cell lines of mouse leukemia ChEMBL. 7420353
ID50 (functional) = 3.9 ug ml-1 The compound was tested for anticancer activity against P815(arc-C resistant) cell lines of mouse leukemia ChEMBL. 7420353
ID50 (functional) = 8 ug ml-1 The compound was tested for anticancer activity against L5178Y (arc-C resistant) cell lines of mouse leukemia ChEMBL. 7420353

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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