Detailed information for compound 510827

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.608 | Formula: C29H32FN7O3
  • H donors: 3 H acceptors: 4 LogP: 3.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(NC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)NC(=O)c1cc(F)cc(c1)N1CCOCC1)C
  • InChi: 1S/C29H32FN7O3/c1-17(2)33-29(39)24-15-37-26(19(24)4)27(31-16-32-37)35-25-14-22(6-5-18(25)3)34-28(38)20-11-21(30)13-23(12-20)36-7-9-40-10-8-36/h5-6,11-17H,7-10H2,1-4H3,(H,33,39)(H,34,38)(H,31,32,35)
  • InChiKey: YLPVZKWVIJFOON-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 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
Echinococcus granulosus 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 braziliensis 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 14 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
Candida albicans MAP kinase involved in osmoregulation 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 mexicana 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
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 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
Echinococcus multilocularis mitogen activated protein kinase 14 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
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative 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 cruzi mitogen-activated protein kinase 3, putative 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
Candida albicans MAP kinase involved in osmoregulation 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
Leishmania donovani mitogen-activated protein kinase 3, putative 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
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0116 0.5118 0.4883
Echinococcus multilocularis excitatory amino acid transporter 2 0.0122 0.5553 0.5553
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.8036 0.7941
Chlamydia trachomatis glutamate symporter 0.0122 0.5553 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0122 0.5553 0.5339
Schistosoma mansoni glutamate receptor NMDA 0.0073 0.1535 0.173
Schistosoma mansoni glutamate receptor kainate 0.0073 0.1535 0.173
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.8036 0.8036
Schistosoma mansoni glutamate receptor NMDA 0.0087 0.2664 0.3004
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.8036 0.8036
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0122 0.5553 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0116 0.5118 0.4883
Echinococcus multilocularis neutral amino acid transporter A 0.0122 0.5553 0.5553
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.8036 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0122 0.5553 0.5553
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0122 0.5553 0.5553
Echinococcus multilocularis excitatory amino acid transporter 2 0.0122 0.5553 0.5553
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0087 0.2664 0.231
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0176 1 1
Brugia malayi Excitatory amino acid transporter 0.0122 0.5553 0.6182
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.8036 0.8036
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0116 0.5118 0.5118
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0116 0.5118 0.5118
Echinococcus granulosus glutamate receptor 2 0.0087 0.2664 0.231
Schistosoma mansoni glutamate receptor AMPA 0.0073 0.1535 0.173
Echinococcus granulosus excitatory amino acid transporter 3 0.0122 0.5553 0.5339
Schistosoma mansoni glutamate receptor kainate 0.0162 0.887 1
Echinococcus multilocularis NMDA receptor 0.0116 0.5118 0.5118
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0122 0.5553 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.8036 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0073 0.1535 0.1535
Echinococcus granulosus Excitatory amino acid transporter 0.0122 0.5553 0.5339
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.8036 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.8036 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0176 1 1
Treponema pallidum glutamate transporter 0.0054 0 0.5
Echinococcus multilocularis excitatory amino acid transporter 3 0.0122 0.5553 0.5553
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0176 1 1
Echinococcus multilocularis glutamate receptor 2 0.0087 0.2664 0.2664
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0176 1 1
Schistosoma mansoni ATP-binding cassette transporter 0.0073 0.1535 0.173
Echinococcus multilocularis glutamate receptor 2 0.0073 0.1535 0.1535
Echinococcus granulosus excitatory amino acid transporter 2 0.0122 0.5553 0.5339
Echinococcus granulosus sodium:dicarboxylate symporter 0.0122 0.5553 0.5339
Echinococcus multilocularis Excitatory amino acid transporter 0.0122 0.5553 0.5553
Schistosoma mansoni glutamate receptor AMPA 0.0073 0.1535 0.173
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0122 0.5553 0.6261
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.8036 0.5
Echinococcus multilocularis glutamate receptor 2 0.006 0.0461 0.0461
Schistosoma mansoni glutamate receptor kainate 0.0162 0.887 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0087 0.2664 0.2664
Brugia malayi P38 map kinase family protein 2 0.0152 0.8036 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0176 1 1
Echinococcus multilocularis neutral amino acid transporter A 0.0122 0.5553 0.5553
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.8036 0.7941
Echinococcus multilocularis neutral amino acid transporter A 0.0122 0.5553 0.5553
Echinococcus granulosus glutamate NMDA receptor subunit 0.0073 0.1535 0.1126
Echinococcus multilocularis Excitatory amino acid transporter 0.0122 0.5553 0.5553
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.8036 0.8036
Echinococcus granulosus neutral amino acid transporter 0.0122 0.5553 0.5339
Loa Loa (eye worm) excitatory amino acid transporter 0.0122 0.5553 0.6182
Treponema pallidum glutamate/aspartate transporter 0.0054 0 0.5
Echinococcus granulosus neutral amino acid transporter A 0.0122 0.5553 0.5339
Echinococcus granulosus Excitatory amino acid transporter 0.0122 0.5553 0.5339
Echinococcus granulosus neutral amino acid transporter A 0.0122 0.5553 0.5339
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0122 0.5553 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of p38alpha (unknown origin) ChEMBL. 18364256
IC50 (binding) = 5 nM Inhibition of p38alpha (unknown origin) ChEMBL. 18364256
IC50 (functional) = 6 nM Inhibition of LPS-stimulated TNFalpha production in human PBMCs ChEMBL. 18364256
IC50 (functional) = 6 nM Inhibition of LPS-stimulated TNFalpha production in human PBMCs ChEMBL. 18364256

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18364256

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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