Detailed information for compound 1819981

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.433 | Formula: C20H26N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(=O)n(c1)c1ccc(cc1)OCCCN1CCCCC1
  • InChi: 1S/C20H26N2O2/c1-17-6-11-20(23)22(16-17)18-7-9-19(10-8-18)24-15-5-14-21-12-3-2-4-13-21/h6-11,16H,2-5,12-15H2,1H3
  • InChiKey: MNQRLBOUFMWQFR-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 11 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 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 major mitogen-activated protein kinase 3, putative,map kinase 3, putative 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
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
Trypanosoma brucei gambiense 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
Leishmania mexicana 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
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
Candida albicans MAP kinase involved in osmoregulation 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
Leishmania donovani 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
Brugia malayi P38 map kinase family protein 2 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 granulosus mitogen activated protein kinase 11 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 protein kinase c epsilon type 0.1095 0.298 0.4563
Echinococcus multilocularis serine:threonine protein kinase 38 0.1095 0.298 0.4563
Giardia lamblia Kinase, AGC PKA 0.2124 0.6312 0.5
Trichomonas vaginalis AGC family protein kinase 0.3262 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.2191 0.653 1
Trichomonas vaginalis AGC family protein kinase 0.3262 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.2191 0.653 1
Echinococcus multilocularis protein kinase c epsilon type 0.1095 0.298 0.4563
Brugia malayi Protein kinase domain containing protein 0.1095 0.298 0.298
Entamoeba histolytica PH domain containing protein kinase, putative 0.2191 0.653 0.5057
Echinococcus multilocularis serine threonine protein kinase 0.1095 0.298 0.4563
Echinococcus multilocularis serine:threonine protein kinase N2 0.1095 0.298 0.4563
Entamoeba histolytica protein kinase, putative 0.3262 1 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.1095 0.298 0.4563
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0176 0 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.2191 0.653 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.21 0.6234 0.9547
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.1095 0.298 0.4563
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.2124 0.6312 0.9667
Trypanosoma cruzi Protein kinase B 0.2191 0.653 1
Echinococcus granulosus protein kinase c iota type 0.1095 0.298 0.4563
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.3195 0.9783 0.9783
Trichomonas vaginalis AGC family protein kinase 0.1162 0.3197 0.0416
Loa Loa (eye worm) AGC/NDR protein kinase 0.1095 0.298 0.298
Entamoeba histolytica protein kinase, putative 0.3262 1 1
Brugia malayi Hr1 repeat family protein 0.1095 0.298 0.298
Echinococcus granulosus nervana 2 0.21 0.6234 0.9547
Loa Loa (eye worm) AGC/PKN protein kinase 0.1095 0.298 0.298
Echinococcus multilocularis rac serine:threonine kinase 0.2191 0.653 1
Trichomonas vaginalis AGC family protein kinase 0.3262 1 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1095 0.298 0.298
Trichomonas vaginalis AGC family protein kinase 0.3262 1 1
Echinococcus granulosus Protein kinase C brain isozyme 0.1095 0.298 0.4563
Brugia malayi protein kinase C II. 0.1095 0.298 0.298
Brugia malayi Protein kinase domain containing protein 0.1095 0.298 0.298
Echinococcus multilocularis protein kinase c iota type 0.1095 0.298 0.4563
Toxoplasma gondii AGC kinase 0.3195 0.9783 0.5
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.1095 0.298 0.298
Echinococcus granulosus serine:threonine protein kinase N2 0.1095 0.298 0.4563
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.1095 0.298 0.4563
Brugia malayi p70 ribosomal S6 kinase beta 0.3195 0.9783 0.9783
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.2124 0.6312 0.5
Echinococcus multilocularis Glutaredoxin protein 5 0.21 0.6234 0.9547
Echinococcus multilocularis nervana 2 0.21 0.6234 0.9547
Trichomonas vaginalis AGC family protein kinase 0.1095 0.298 0.011
Echinococcus multilocularis serine:threonine protein kinase N2 0.1095 0.298 0.4563
Echinococcus multilocularis nervana 2 0.21 0.6234 0.9547
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.1095 0.298 0.4563
Loa Loa (eye worm) AGC/AKT protein kinase 0.3262 1 1
Echinococcus granulosus nervana 2 0.21 0.6234 0.9547
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.2124 0.6312 0.5
Trichomonas vaginalis AGC family protein kinase 0.3262 1 1
Entamoeba histolytica protein kinase, putative 0.3195 0.9783 0.9691
Echinococcus granulosus Glutaredoxin protein 5 0.21 0.6234 0.9547
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1095 0.298 0.4563
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.1095 0.298 0.298
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.1095 0.298 0.4563
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.1095 0.298 0.298
Echinococcus granulosus serine/threonine protein kinase 0.2191 0.653 1
Trichomonas vaginalis AGC family protein kinase 0.3262 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.21 0.6234 0.9547
Echinococcus granulosus serine threonine protein kinase nrc 0.2124 0.6312 0.9667
Trichomonas vaginalis AGC family protein kinase 0.1095 0.298 0.011
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.2124 0.6312 0.9667
Trypanosoma cruzi rac serine-threonine kinase, putative 0.2124 0.6312 0.9667
Echinococcus granulosus NDR protein kinase 0.1095 0.298 0.4563
Trypanosoma brucei rac serine-threonine kinase, putative 0.3262 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.2191 0.653 0.5057
Entamoeba histolytica protein kinase 2, putative 0.2124 0.6312 0.4747
Trichomonas vaginalis AGC family protein kinase 0.3262 1 1
Echinococcus granulosus protein kinase C gamma type 0.1095 0.298 0.4563
Loa Loa (eye worm) hypothetical protein 0.1095 0.298 0.298
Trichomonas vaginalis AGC family protein kinase 0.1095 0.298 0.011
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.1095 0.298 0.4563

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.55 mM Antifibrotic activity in human MRC5 cells assessed as inhibition of cell growth after 24 hrs by MTT assay ChEMBL. 24332090
IC50 (binding) = 4.07 uM Inhibition of p38alpha (unknown origin) up to 60 mins by ADP-Glo assay ChEMBL. 24332090
Ratio IC50 (binding) = 40 Ratio of pirfenidone IC50 for compound IC50 for p38alpha (unknown origin) up to 60 mins by ADP-Glo assay ChEMBL. 24332090

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.

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