Detailed information for compound 1118102

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.576 | Formula: C25H34N6O2
  • H donors: 3 H acceptors: 3 LogP: 2.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCC(CC1)Nc1nccc(n1)N(C(=O)c1ccc2c(c1)CCO2)CC1CCNCC1
  • InChi: 1S/C25H34N6O2/c26-20-2-4-21(5-3-20)29-25-28-13-9-23(30-25)31(16-17-7-11-27-12-8-17)24(32)19-1-6-22-18(15-19)10-14-33-22/h1,6,9,13,15,17,20-21,27H,2-5,7-8,10-12,14,16,26H2,(H,28,29,30)
  • InChiKey: SJDDJVFNFDKFAC-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
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
Echinococcus multilocularis mitogen activated protein kinase 11 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
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
Echinococcus granulosus mitogen activated protein kinase 14 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 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 major 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 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
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
Trypanosoma brucei 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
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
Loa Loa (eye worm) hypothetical protein 0.0026 0.048 0.0404
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 1 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0222 0.0222
Entamoeba histolytica hypothetical protein 0.0036 0.1228 0.5
Schistosoma mansoni lamin 0.0056 0.2725 0.7973
Entamoeba histolytica hypothetical protein 0.0036 0.1228 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.007 0.3828 0.3779
Loa Loa (eye worm) RNA binding protein 0.0065 0.3418 0.3365
Echinococcus multilocularis tar DNA binding protein 0.0065 0.3418 0.3418
Echinococcus granulosus lamin 0.0056 0.2725 0.2725
Loa Loa (eye worm) hypothetical protein 0.0055 0.2648 0.2589
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.3003 0.3003
Entamoeba histolytica hypothetical protein 0.0036 0.1228 0.5
Brugia malayi hypothetical protein 0.0036 0.1228 0.0863
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.0779 0.0706
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.3418 0.3144
Brugia malayi RNA binding protein 0.0065 0.3418 0.3144
Echinococcus multilocularis lamin dm0 0.0056 0.2725 0.2725
Brugia malayi Bromodomain containing protein 0.0074 0.4148 0.3905
Schistosoma mansoni intermediate filament proteins 0.0056 0.2725 0.7973
Loa Loa (eye worm) hypothetical protein 0.0056 0.2725 0.2667
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 1 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.3418 0.3365
Echinococcus multilocularis lamin 0.0056 0.2725 0.2725
Echinococcus granulosus tar DNA binding protein 0.0065 0.3418 0.3418
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.3418 0.3365
Loa Loa (eye worm) hypothetical protein 0.0027 0.0557 0.0482
Loa Loa (eye worm) hypothetical protein 0.0042 0.1727 0.1661
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 1 1
Brugia malayi Bromodomain containing protein 0.0038 0.1401 0.1044
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1228 0.1228
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1228 0.1228
Entamoeba histolytica hypothetical protein 0.0036 0.1228 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3418 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 1 1
Brugia malayi TAR-binding protein 0.0065 0.3418 0.3144
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 1 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.3003 0.3003
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3418 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3418 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1228 0.3592
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3418 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1224 0.1224
Onchocerca volvulus 0.0056 0.2725 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1224 0.1224
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 1 0.5
Onchocerca volvulus 0.0056 0.2725 0.5
Schistosoma mansoni lamin 0.0056 0.2725 0.7973
Loa Loa (eye worm) hypothetical protein 0.004 0.1584 0.1517
Brugia malayi cytoplasmic intermediate filament protein 0.003 0.0779 0.0396
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3418 1
Brugia malayi intermediate filament protein 0.0056 0.2725 0.2422
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.2725 0.2667
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.0557 0.0557
Schistosoma mansoni hypothetical protein 0.002 0.0079 0.0231
Schistosoma mansoni hypothetical protein 0.0036 0.1228 0.3592
Loa Loa (eye worm) hypothetical protein 0.0038 0.1407 0.1338
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 1 1
Echinococcus multilocularis musashi 0.0056 0.2725 0.2725
Echinococcus granulosus intermediate filament protein 0.0056 0.2725 0.2725
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 1 0.5
Loa Loa (eye worm) intermediate filament protein 0.0056 0.2725 0.2667
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.0557 0.0557
Schistosoma mansoni bromodomain containing protein 0.0063 0.3271 0.9572
Echinococcus granulosus lamin dm0 0.0056 0.2725 0.2725
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.2725 0.2422
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0222 0.065
Loa Loa (eye worm) hypothetical protein 0.0026 0.048 0.0404

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting ChEMBL. 20346659
IC50 (functional) > 10 uM Antiinflammatory activity against LPS-induced TNFalpha production in human diluted whole blood administered 15 mins before LPS treatment after 2 hrs by ELISA ChEMBL. 20346659
INH (ADMET) > 20 uM Inhibition of CYP3A4 after 30 mins by fluorescence assay ChEMBL. 20346659

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20346659

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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