Detailed information for compound 1055430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.446 | Formula: C21H25FN4O4
  • H donors: 1 H acceptors: 3 LogP: 2.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1F)C1=NOC(C1)c1noc(n1)CCC(=O)NC1CCCCC1
  • InChi: 1S/C21H25FN4O4/c1-28-17-8-7-13(11-15(17)22)16-12-18(29-25-16)21-24-20(30-26-21)10-9-19(27)23-14-5-3-2-4-6-14/h7-8,11,14,18H,2-6,9-10,12H2,1H3,(H,23,27)
  • InChiKey: ZZAGRYXNNMXCKX-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 macrophage migration inhibitory factor (glycosylation-inhibiting factor) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii macrophage migration inhibitory factor, putative Get druggable targets OG5_129767 All targets in OG5_129767
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium yoelii hypothetical protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania mexicana macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium vivax macrophage migration inhibitory factor, putative Get druggable targets OG5_129767 All targets in OG5_129767
Giardia lamblia Macrophage migration inhibitory factor Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania infantum macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania donovani macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania mexicana macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania infantum macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania braziliensis macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium falciparum macrophage migration inhibitory factor Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium berghei macrophage migration inhibitory factor Get druggable targets OG5_129767 All targets in OG5_129767
Loa Loa (eye worm) macrophage migration inhibitory factor Get druggable targets OG5_129767 All targets in OG5_129767
Entamoeba histolytica macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania major macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Neospora caninum Macrophage migration inhibitory factor, related Get druggable targets OG5_129767 All targets in OG5_129767
Brugia malayi Bm-MIF-1, identical Get druggable targets OG5_129767 All targets in OG5_129767
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129767 All targets in OG5_129767
Plasmodium knowlesi macrophage migration inhibitory factor, putative Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania major macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767
Leishmania donovani macrophage migration inhibitory factor-like protein Get druggable targets OG5_129767 All targets in OG5_129767

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
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0098 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0205 0.7606 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0098 0.0129
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0766 0.1008
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0087 0.2248 0.2955
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0205 0.7606 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0087 0.2248 0.2955
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0055 0.0766 0.3986
Brugia malayi Hemopexin family protein 0.0078 0.1813 0.2384
Brugia malayi Matrixin family protein 0.0055 0.0766 0.1008
Brugia malayi beta-lactamase family protein 0.004 0.0098 0.0129
Brugia malayi Bm-MIF-1, identical 0.0205 0.7606 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0205 0.7606 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0805 0.1058
Onchocerca volvulus 0.0078 0.1813 0.4611
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0805 0.1058
Loa Loa (eye worm) hypothetical protein 0.0055 0.0766 0.1008
Loa Loa (eye worm) hypothetical protein 0.004 0.0098 0.0129
Loa Loa (eye worm) matrix metalloproteinase 0.0055 0.0766 0.1008
Loa Loa (eye worm) hypothetical protein 0.004 0.0098 0.0129
Loa Loa (eye worm) matrixin family protein 0.0133 0.4319 0.5678
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0098 0.0511
Brugia malayi Matrixin family protein 0.0133 0.4319 0.5678
Mycobacterium leprae PROBABLE HYDROLASE 0.0067 0.1312 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.1312 0.1725
Loa Loa (eye worm) hypothetical protein 0.0055 0.0766 0.1008
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0805 0.1058
Onchocerca volvulus 0.0055 0.0766 0.1796
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.02 0.7371 1
Onchocerca volvulus Matrilysin homolog 0.0055 0.0766 0.1796
Loa Loa (eye worm) beta-lactamase 0.004 0.0098 0.0129
Mycobacterium ulcerans hydrolase 0.0067 0.1312 1
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0205 0.7606 1
Giardia lamblia Macrophage migration inhibitory factor 0.0205 0.7606 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0067 0.1312 0.1725
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0067 0.1312 0.1226
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0805 0.1058
Brugia malayi Matrixin family protein 0.0055 0.0766 0.1008
Brugia malayi beta-lactamase family protein 0.004 0.0098 0.0129
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.008 0.1923 1
Brugia malayi Matrixin family protein 0.0055 0.0766 0.1008
Onchocerca volvulus Matrix metalloproteinase homolog 0.0122 0.3818 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0098 0.0129
Brugia malayi beta-lactamase 0.004 0.0098 0.0129
Loa Loa (eye worm) matrixin family protein 0.0122 0.3818 0.502
Plasmodium falciparum macrophage migration inhibitory factor 0.0205 0.7606 0.5
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0205 0.7606 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.0205 0.7606 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0098 0.0129
Loa Loa (eye worm) hypothetical protein 0.004 0.0098 0.0129
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0205 0.7606 1
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0205 0.7606 1
Onchocerca volvulus Matrilysin homolog 0.0122 0.3818 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.02 0.7371 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0098 0.0511
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0098 0.0129
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0098 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0098 0.0129
Schistosoma mansoni hypothetical protein 0.0078 0.1813 0.9431
Brugia malayi Matrixin family protein 0.0055 0.0766 0.1008

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.5 uM Inhibition of dopachrome tautomerase activity of human recombinant MIF ChEMBL. 19592246
IC50 (binding) = 30 uM Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells ChEMBL. 19592246

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.