Detailed information for compound 1773648

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.476 | Formula: C23H24N6O2
  • H donors: 2 H acceptors: 3 LogP: 1.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)c1oc2c(c1)c(cnc2N)c1cnn(c1)C1CCN(CC1)C(=O)C
  • InChi: 1S/C23H24N6O2/c1-14(30)28-7-5-18(6-8-28)29-13-16(11-27-29)20-12-26-23(25)22-19(20)10-21(31-22)15-3-2-4-17(24)9-15/h2-4,9-13,18H,5-8,24H2,1H3,(H2,25,26)
  • InChiKey: FQVJFULIWJSXIM-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 kinase kinase 7 Starlite/ChEMBL References
Homo sapiens TGF-beta activated kinase 1/MAP3K7 binding protein 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis kinase protein Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis kinase protein Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase Get druggable targets OG5_132679 All targets in OG5_132679
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0082 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0082 0 0.5
Echinococcus multilocularis kinase protein 0.0106 0.9043 0.9043
Schistosoma mansoni hypothetical protein 0.0082 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0082 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0082 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni opsin-like receptor 0.0082 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0082 0 0.5
Schistosoma mansoni amine GPCR 0.0082 0 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0106 0.9043 0.9043
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0082 0 0.5
Schistosoma mansoni amine GPCR 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Loa Loa (eye worm) TKL/MLK/TAK1 protein kinase 0.0109 1 1
Onchocerca volvulus 0.0082 0 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0106 0.9043 0.9043
Schistosoma mansoni hypothetical protein 0.0082 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0082 0 0.5
Schistosoma mansoni myosin xvIII 0.0082 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni adenoreceptor 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0082 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0082 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0082 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0082 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0082 0 0.5
Schistosoma mansoni opsin-like receptor 0.0082 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0082 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0082 0 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0109 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Echinococcus multilocularis kinase protein 0.0106 0.9043 0.9043
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0082 0 0.5
Schistosoma mansoni opsin-like receptor 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 7 0.0106 0.9043 0.9043
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0082 0 0.5
Schistosoma mansoni amine GPCR 0.0082 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni hypothetical protein 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni hypothetical protein 0.0082 0 0.5
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0109 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0082 0 0.5
Echinococcus granulosus 5'partial|3'partial|mitogen activated protein kinase kinase kinase 0.0106 0.9043 0.9043
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0082 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 0 0.5
Schistosoma mansoni amine GPCR 0.0082 0 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0082 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0082 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0106 0.9043 0.9043
Schistosoma mansoni biogenic amine receptor 0.0082 0 0.5
Schistosoma mansoni histamine h1 receptor 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0082 0 0.5
Echinococcus granulosus 3'partial|mitogen activated protein kinase kinase kinase 0.0106 0.9043 0.9043
Schistosoma mansoni amine GPCR 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.51 uM Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation ChEMBL. 23850198
IC50 (binding) = 0.77 uM Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP ChEMBL. 23850198

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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