Detailed information for compound 284561

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.342 | Formula: C19H19F6N4O5P
  • H donors: 3 H acceptors: 5 LogP: 4.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][N+](=O)c1cc(c(cc1NCP(=O)(O)O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C19H19F6N4O5P/c20-18(21,22)12-2-1-3-13(8-12)27-4-6-28(7-5-27)16-10-15(26-11-35(32,33)34)17(29(30)31)9-14(16)19(23,24)25/h1-3,8-10,26H,4-7,11H2,(H2,32,33,34)
  • InChiKey: IVNYGPBBGKWOCJ-UHFFFAOYSA-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 serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi serpin precursor serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 402 aa 383 aa 22.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0264 0.0132 0.1643
Trypanosoma cruzi Peptide deformylase 2, putative 0.378 0.373 0.5
Loa Loa (eye worm) matrixin family protein 0.0412 0.0283 0.3693
Brugia malayi Matrixin family protein 0.0449 0.0321 1
Leishmania major polypeptide deformylase-like protein, putative 0.378 0.373 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.0003 0.0043
Onchocerca volvulus 0.0263 0.0131 0.3431
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0421 0.0292 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.0051 0.0672
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.9907 1 0.5
Schistosoma mansoni hypothetical protein 0.0263 0.0131 0.4319
Loa Loa (eye worm) hypothetical protein 0.0139 0.0003 0.0043
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.378 0.373 0.5
Mycobacterium ulcerans peptide deformylase 0.9907 1 1
Loa Loa (eye worm) hypothetical protein 0.0884 0.0766 1
Brugia malayi Hemopexin family protein 0.0263 0.0131 0.3014
Loa Loa (eye worm) matrix metalloproteinase 0.0186 0.0051 0.0672
Loa Loa (eye worm) hypothetical protein 0.0186 0.0051 0.0672
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0186 0.0051 0.1519
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.9907 1 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0226 0.0093 0.0044
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0199 0.0065 0.0583
Mycobacterium tuberculosis Possible exported protein 0.1491 0.1387 0.1345
Mycobacterium leprae PROBABLE HYDROLASE 0.0226 0.0093 0.0044
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0199 0.0065 0.1988
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0183 0.0049 0.1429
Loa Loa (eye worm) matrixin family protein 0.0449 0.0321 0.4189
Plasmodium falciparum peptide deformylase 0.9907 1 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0226 0.0093 0.1617
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0199 0.0065 0.0315
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0675 0.0552 1
Brugia malayi Matrixin family protein 0.0186 0.0051 0.0094
Brugia malayi Matrixin family protein 0.0186 0.0051 0.0094
Loa Loa (eye worm) hypothetical protein 0.0183 0.0049 0.0639
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.9907 1 1
Echinococcus granulosus adam 17 protease 0.0463 0.0335 0.5681
Loa Loa (eye worm) hypothetical protein 0.0226 0.0093 0.1213
Treponema pallidum polypeptide deformylase (def) 0.9907 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.0003 0.0043
Echinococcus multilocularis adam 17 protease 0.0421 0.0292 0.4829
Plasmodium vivax peptide deformylase, putative 0.9907 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.0049 0.0639
Brugia malayi Matrixin family protein 0.0186 0.0051 0.0094
Loa Loa (eye worm) hypothetical protein 0.0186 0.0051 0.0672
Trypanosoma cruzi Peptide deformylase 2, putative 0.378 0.373 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.378 0.373 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0264 0.0132 0.1643
Onchocerca volvulus Matrix metalloproteinase homolog 0.0412 0.0283 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.0003 0.0043
Onchocerca volvulus Matrilysin homolog 0.0412 0.0283 1
Mycobacterium ulcerans hydrolase 0.0226 0.0093 0.0044
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0675 0.0552 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.0003 0.0043
Toxoplasma gondii hypothetical protein 0.9907 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.0003 0.0043
Trypanosoma brucei Polypeptide deformylase 1 0.378 0.373 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.0049 0.0639
Trypanosoma brucei Peptide deformylase 2 0.378 0.373 0.5
Brugia malayi Matrixin family protein 0.0186 0.0051 0.0094
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0199 0.0065 0.0315

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.8 uM Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1) ChEMBL. 14741285
IC50 (binding) = 1.8 uM Inhibitory concentration against plasminogen activator inhibitor-1 (PAI-1) ChEMBL. 14741285

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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