Detailed information for compound 212148

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.47 | Formula: C22H16FN7O4S
  • H donors: 2 H acceptors: 7 LogP: 2.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc(ccc1NC(=O)c1nnnn1c1ccc2c(c1)c(N)no2)c1ccccc1S(=O)(=O)C
  • InChi: 1S/C22H16FN7O4S/c1-35(32,33)19-5-3-2-4-14(19)12-6-8-17(16(23)10-12)25-22(31)21-26-28-29-30(21)13-7-9-18-15(11-13)20(24)27-34-18/h2-11H,1H3,(H2,24,27)(H,25,31)
  • InChiKey: FUNRQCDHJDPRHR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0113 0.5252 0.5
Leishmania major hypothetical protein, conserved 0.0113 0.5252 0.5
Mycobacterium ulcerans oxidoreductase 0.0113 0.5252 0.5
Toxoplasma gondii FAD binding domain-containing protein 0.0113 0.5252 0.5
Leishmania major hypothetical protein, conserved 0.0113 0.5252 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0113 0.5252 0.5
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0113 0.5252 0.5
Plasmodium vivax hypothetical protein, conserved 0.0113 0.5252 0.5
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0113 0.5252 0.5
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.0113 0.5252 0.5
Mycobacterium ulcerans oxidoreductase 0.0113 0.5252 0.5
Mycobacterium ulcerans hypothetical protein 0.0113 0.5252 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0113 0.5252 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0113 0.5252 0.5
Trypanosoma brucei Monooxygenase, putative 0.0113 0.5252 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0113 0.5252 0.5
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0113 0.5252 0.5
Echinococcus multilocularis protein MICAL 3 0.0113 0.5252 0.5
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0113 0.5252 0.5
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 1 1
Echinococcus granulosus protein MICAL 3 0.0113 0.5252 0.5
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0113 0.5252 0.5
Chlamydia trachomatis monooxygenase 0.0113 0.5252 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0113 0.5252 0.5
Trypanosoma cruzi Monooxygenase, putative 0.0113 0.5252 0.5
Toxoplasma gondii FAD binding domain-containing protein 0.0113 0.5252 0.5
Onchocerca volvulus 0.012 1 1
Mycobacterium ulcerans oxidoreductase GMC-type 0.0113 0.5252 0.5
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0113 0.5252 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 1 1
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0113 0.5252 0.5
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0113 0.5252 0.5
Mycobacterium ulcerans hypothetical protein 0.0113 0.5252 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0113 0.5252 0.5
Mycobacterium ulcerans hypothetical protein 0.0113 0.5252 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.39 nM Inhibition of human purified factor Xa ChEMBL. 12565931
Ki (binding) = 0.39 nM Inhibition of human purified factor Xa ChEMBL. 12565931
Ki (binding) = 400 nM Inhibitory constant against thrombin using human purified enzymes ChEMBL. 12565931
Ki (binding) = 400 nM Inhibitory constant against thrombin using human purified enzymes ChEMBL. 12565931
Ki (binding) > 1600 nM Inhibitory constant against trypsin using human purified enzymes ChEMBL. 12565931
Ki (binding) > 1600 nM Inhibitory constant against trypsin using human purified enzymes ChEMBL. 12565931

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.