Detailed information for compound 1264227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.447 | Formula: C22H21N7O3
  • H donors: 3 H acceptors: 5 LogP: 3.21 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1c(cnn1c1ccccn1)C(=O)Nc1cc(ccc1C)C(=O)Nc1nocc1
  • InChi: 1S/C22H21N7O3/c1-3-23-20-16(13-25-29(20)19-6-4-5-10-24-19)22(31)26-17-12-15(8-7-14(17)2)21(30)27-18-9-11-32-28-18/h4-13,23H,3H2,1-2H3,(H,26,31)(H,27,28,30)
  • InChiKey: OLHKOMUYMQKXIO-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 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis mitogen activated protein kinase 14 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
Trypanosoma brucei gambiense mitogen-activated protein 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
Brugia malayi P38 map kinase family protein 2 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
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 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
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map 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
Echinococcus granulosus mitogen activated protein kinase 14 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
Leishmania major 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
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
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
Trypanosoma brucei 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 mitogen activated protein kinase 11 0.0152 0.1834 0.1834
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.1834 0.1834
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.1834 0.1834
Leishmania major mitochondrial DNA polymerase beta 0.0302 0.3947 0.3947
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0052 0.0418 0.0418
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.1834 0.1834
Trichomonas vaginalis DNA polymerase II, putative 0.0024 0.0025 0.0025
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0302 0.3947 0.3947
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0143 0.1704 0.1704
Giardia lamblia DNA polymerase alpha subunit A 0.0046 0.0341 0.0341
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0731 1 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0075 0.0748 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0287 0.0287
Trypanosoma brucei unspecified product 0.0024 0.0026 0.0026
Brugia malayi DNA polymerase alpha catalytic subunit 0.0044 0.0314 0.1712
Toxoplasma gondii hypothetical protein 0.0049 0.0375 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0159 0.1932 0.5
Schistosoma mansoni DNA polymerase gamma 0.0099 0.108 0.108
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0731 1 1
Plasmodium vivax DNA polymerase alpha, putative 0.0044 0.0314 0.5
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0024 0.0025 0.0025
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.1834 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0143 0.1704 0.1704
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.1834 0.1834
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0731 1 1
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0044 0.0314 0.8359
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.1834 0.1834
Giardia lamblia Rrm3p helicase 0.0731 1 1
Schistosoma mansoni hypothetical protein 0.0731 1 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0287 0.0287
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0026 0.0026
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0024 0.0025 0.0025
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.1834 0.1834
Entamoeba histolytica DNA repair and recombination protein, putative 0.0731 1 0.5
Brugia malayi P38 map kinase family protein 2 0.0152 0.1834 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0731 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0143 0.1704 0.1704
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0302 0.3947 0.3947
Trichomonas vaginalis conserved hypothetical protein 0.0731 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0287 0.0287
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0731 1 1
Echinococcus multilocularis hypothetical protein 0.0099 0.108 0.108
Loa Loa (eye worm) hypothetical protein 0.0099 0.108 0.3053
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0055 0.0459 0.0459
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0022 0 0.5
Schistosoma mansoni hypothetical protein 0.0083 0.0856 0.0856
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.1834 0.1834
Trypanosoma brucei RNA helicase, putative 0.0083 0.0856 0.0856
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0287 0.0287
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.1834 0.1834
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0731 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0026 0.0026
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0731 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0731 1 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0302 0.3947 0.3947
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0055 0.0459 0.0459
Mycobacterium ulcerans hypothetical protein 0.0159 0.1932 0.5
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0024 0.0025 0.0025
Brugia malayi DNA polymerase I family protein 0.0099 0.108 0.5888
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0024 0.0026 0.0026
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.1834 0.1834
Echinococcus granulosus DNA polymerase subunit gamma 0.0099 0.108 0.108
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0026 0.0026
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0055 0.0459 0.0459
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0024 0.0025 0.0025
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0731 1 1
Treponema pallidum ribonuclease H (rnhA) 0.0022 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Inhibition of human recombinant p38alpha ChEMBL. 21035336
IC50 (functional) = 30 nM Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TNFalpha production ChEMBL. 21035336

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21035336

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.