Detailed information for compound 1671044

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.942 | Formula: C25H23ClN6O2
  • H donors: 2 H acceptors: 1 LogP: 4.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1ccc(o1)C1=NOC(N1c1ccc(cc1)N1CCNCC1)c1nc[nH]c1
  • InChi: 1S/C25H23ClN6O2/c26-18-3-1-17(2-4-18)22-9-10-23(33-22)24-30-34-25(21-15-28-16-29-21)32(24)20-7-5-19(6-8-20)31-13-11-27-12-14-31/h1-10,15-16,25,27H,11-14H2,(H,28,29)
  • InChiKey: KECNMIOXQSMLDW-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
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
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
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
Schistosoma mansoni serine/threonine protein kinase 0.0217 1 1
Onchocerca volvulus Alhambra homolog 0.0031 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0031 0 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0 0.5
Schistosoma mansoni jumonji domain containing protein 0.0081 0.2685 0.2685
Schistosoma mansoni hypothetical protein 0.0181 0.8065 0.8065
Schistosoma mansoni hypothetical protein 0.0181 0.8065 0.8065
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0353 0.0353
Echinococcus granulosus geminin 0.0181 0.8065 0.8065
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0217 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0353 0.0353
Brugia malayi jmjC domain containing protein 0.0102 0.3813 0.3813
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0353 0.0353
Plasmodium falciparum phd finger protein, putative 0.0031 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0353 0.0353
Echinococcus multilocularis geminin 0.0181 0.8065 0.8065
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0102 0.3813 0.3813
Brugia malayi jmjC domain containing protein 0.0038 0.0353 0.0353
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0217 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0353 0.0353
Giardia lamblia PHD finger protein 15 0.0031 0 0.5
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0217 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0102 0.3813 0.3813
Loa Loa (eye worm) hypothetical protein 0.0054 0.1197 0.1197
Echinococcus granulosus jumonji domain containing protein 0.0043 0.0656 0.0656
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.0656 0.0656
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.1784 0.1784
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2400 nM Inhibition of MK2 in human THP1 cells assessed as inhibition of LPS-induced HSP27 Ser78 phosphorylation incubated for 60 mins prior to LPS-induction measured after 60 mins ChEMBL. 24900435
IC50 (binding) = 70 nM Inhibition of MK2 using 5TAMRA-KKLNRTLSVA-COOH as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay in presence of 100 uM ATP ChEMBL. 24900435

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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