Detailed information for compound 1084100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.426 | Formula: C22H20FN5O
  • H donors: 2 H acceptors: 3 LogP: 1.71 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CC2(C1)CNC(=O)c1c2[nH]c2c1CCc1c2nc(nc1)c1ccccc1F
  • InChi: 1S/C22H20FN5O/c1-28-10-22(11-28)9-25-21(29)16-14-7-6-12-8-24-20(13-4-2-3-5-15(13)23)27-17(12)18(14)26-19(16)22/h2-5,8,26H,6-7,9-11H2,1H3,(H,25,29)
  • InChiKey: WZCAUTBYHZBYBT-UHFFFAOYSA-N  


Substructure search Similarity search

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 mitogen-activated protein kinase-activated protein kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
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-activated protein kinase 2 370 aa 303 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0217 0.3964 0.383
Brugia malayi Pre-SET motif family protein 0.0218 0.397 0.5808
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.2553 0.2389
Loa Loa (eye worm) hepatopoietin HPO2 0.0034 0.0394 0.0576
Brugia malayi MH2 domain containing protein 0.0025 0.0216 0.0316
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0155 0.2742 0.4011
Brugia malayi Augmenter of liver regeneration 0.0034 0.0394 0.0576
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0318 0.0104
Loa Loa (eye worm) transcription factor SMAD2 0.0365 0.6837 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.397 0.5808
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0145 0.2553 0.2389
Schistosoma mansoni hypothetical protein 0.0049 0.0685 0.0479
Loa Loa (eye worm) hypothetical protein 0.0049 0.0685 0.1001
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0685 0.0479
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.034 0.0127
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0155 0.2742 0.4011
Loa Loa (eye worm) MH2 domain-containing protein 0.0365 0.6837 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.2553 0.2389
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0685 0.1001
Brugia malayi MH2 domain containing protein 0.0025 0.0216 0.0316
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0145 0.2553 0.3735
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0216 0.0316
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.2553 0.2389
Leishmania major hypothetical protein, conserved 0.0034 0.0394 0.5
Brugia malayi map kinase activated protein kinase protein 2 0.0217 0.3964 0.5798
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.034 0.0127
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0685 0.0479
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0216 0.0316
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.179 0.2618
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0685 0.1001
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0034 0.0394 0.0181
Brugia malayi Pre-SET motif family protein 0.0031 0.034 0.0498
Schistosoma mansoni hypothetical protein 0.0049 0.0685 0.0479
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0685 0.1001
Loa Loa (eye worm) hypothetical protein 0.0031 0.034 0.0498
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0217 0.3964 0.5798
Loa Loa (eye worm) hypothetical protein 0.0155 0.2742 0.4011
Schistosoma mansoni hypothetical protein 0.0528 1 1
Onchocerca volvulus 0.0248 0.4556 1
Brugia malayi MH1 domain containing protein 0.0025 0.0216 0.0316
Brugia malayi Smad1 0.0025 0.0216 0.0316
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0.0394 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0155 0.2742 0.4011
Schistosoma mansoni hypothetical protein 0.0528 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.034 0.0127
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.0685 0.0479
Toxoplasma gondii Erv1 / Alr family protein 0.0034 0.0394 1
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.0394 0.5
Loa Loa (eye worm) Smad1 0.0025 0.0216 0.0316
Echinococcus multilocularis geminin 0.0528 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.034 0.0127
Brugia malayi MH1 domain containing protein 0.0025 0.0216 0.0316
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.0394 0.5
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0.0394 0.5
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0034 0.0394 0.0181
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.034 0.0127
Schistosoma mansoni serine/threonine protein kinase 0.0217 0.3964 0.383
Toxoplasma gondii Erv1 / Alr family protein 0.0034 0.0394 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0145 0.2553 0.2389
Brugia malayi MH2 domain containing protein 0.0365 0.6837 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.034 0.0127
Loa Loa (eye worm) hypothetical protein 0.0106 0.179 0.2618
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0217 0.3964 0.383
Echinococcus multilocularis GPCR, family 2 0.0049 0.0685 0.0479
Schistosoma mansoni hypothetical protein 0.0106 0.179 0.1608
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0145 0.2553 0.3735
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0145 0.2553 0.2389
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0145 0.2553 0.2389
Schistosoma mansoni hypothetical protein 0.0049 0.0685 0.0479
Trichomonas vaginalis set domain proteins, putative 0.0248 0.4556 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.0394 0.5
Echinococcus granulosus GPCR family 2 0.0049 0.0685 0.0479
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.0394 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.0685 0.0479
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.0685 0.0479
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.034 0.0127

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.034 uM Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis ChEMBL. 20591669
IC50 (functional) = 1.6 uM Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 mins measured after 3 hrs of LPS stimulation ChEMBL. 20591669
IC50 (binding) = 5.6 uM Inhibition of MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis ChEMBL. 20591669

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20591669

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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