Detailed information for compound 106836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.349 | Formula: C20H13F5N6
  • H donors: 3 H acceptors: 3 LogP: 3.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1c(N)nc(c(c1c1[nH]c(c(n1)c1cccc(c1)C(F)(F)F)c1ccncc1)F)N
  • InChi: 1S/C20H13F5N6/c21-13-12(14(22)18(27)31-17(13)26)19-29-15(9-4-6-28-7-5-9)16(30-19)10-2-1-3-11(8-10)20(23,24)25/h1-8H,(H,29,30)(H4,26,27,31)
  • InChiKey: GZPQHXFTOBWRKR-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
Mus musculus mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.1688 1 1
Brugia malayi PAS domain containing protein 0.0101 0.0163 0.0384
Loa Loa (eye worm) hypothetical protein 0.034 0.1644 0.3755
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0762 0.4258 1
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0762 0.4258 0.4258
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.0478 0.1122
Schistosoma mansoni aryl hydrocarbon receptor 0.0101 0.0163 0.0218
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0322 0.1531 0.1469
Brugia malayi NADH dehydrogenase subunit 1, identical 0.0087 0.0072 0.0169
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0762 0.4258 1
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0762 0.4258 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.0478 0.0969
Onchocerca volvulus 0.0087 0.0072 0.0348
Mycobacterium ulcerans membrane protein ComEA 0.017 0.0588 0.0588
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.0478 0.1122
Onchocerca volvulus 0.0087 0.0072 0.0348
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0762 0.4258 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.0478 0.1122
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0762 0.4258 1
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0408 0.2067 1
Schistosoma mansoni single-minded 0.0101 0.0163 0.0218
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.0478 0.1122
Brugia malayi hypoxia-induced factor 1 0.0314 0.148 0.3477
Brugia malayi hypothetical protein 0.034 0.1644 0.386
Schistosoma mansoni hypothetical protein 0.0322 0.1531 0.3484
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0762 0.4258 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.0478 0.1122
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0762 0.4258 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.0478 0.1122
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0762 0.4258 1
Mycobacterium ulcerans proteasome PrcA 0.1688 1 1
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0762 0.4258 1
Brugia malayi hypothetical protein 0.0087 0.0072 0.0169
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0762 0.4258 1
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0762 0.4258 1
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0762 0.4258 1
Brugia malayi P38 map kinase family protein 2 0.0152 0.0478 0.1122
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0322 0.1531 0.1531
Loa Loa (eye worm) hypoxia-induced factor 1 0.0314 0.148 0.3364
Brugia malayi NADH dehydrogenase subunit 1 0.0087 0.0072 0.0169
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0762 0.4258 0.5
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0322 0.1531 0.3594
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0762 0.4258 0.4217
Treponema pallidum nitrogen fixation protein (rnfC) 0.017 0.0588 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.017 0.0588 0.0519
Mycobacterium ulcerans formate hydrogenlyase HycD 0.0087 0.0072 0.0072

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.054 uM Inhibition of LPS-stimulated TNF-alpha release from human peripheral blood mononuclear cells ChEMBL. 12127515
IC50 (functional) = 0.054 uM Inhibition of LPS-stimulated TNF-alpha release from human peripheral blood mononuclear cells ChEMBL. 12127515
IC50 (binding) = 0.47 uM In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP ChEMBL. 12127515
IC50 (binding) = 0.47 uM In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP ChEMBL. 12127515
IC50 (binding) = 100 uM In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA ChEMBL. 12127515
IC50 (binding) = 100 uM In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA ChEMBL. 12127515
Inhibition (functional) 0 % Tested for inhibition of swelling in adjuvant induced arthritis rat at 25 mg/kg per orally; NT=Not tested ChEMBL. 12127515
Inhibition (functional) 0 % Tested for inhibition of paw swelling in collagen induced arthritis in rat, per orally; NT=Not tested ChEMBL. 12127515
Inhibition (functional) = 21 % Inhibition of LPS induced TNF-alpha release in mice at 10 mg/kg peroral dose ChEMBL. 12127515
Inhibition (functional) = 21 % Inhibition of LPS induced TNF-alpha release in mice at 10 mg/kg peroral dose ChEMBL. 12127515

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12127515

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.

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