Detailed information for compound 1776611

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.442 | Formula: C20H22N8O
  • H donors: 4 H acceptors: 4 LogP: 1.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cnn2c1nc(NCC1CCNCC1)cc2)Nc1c[nH]c2c1cccn2
  • InChi: 1S/C20H22N8O/c29-20(26-16-12-24-18-14(16)2-1-6-22-18)15-11-25-28-9-5-17(27-19(15)28)23-10-13-3-7-21-8-4-13/h1-2,5-6,9,11-13,21H,3-4,7-8,10H2,(H,22,24)(H,23,27)(H,26,29)
  • InChiKey: NQILECKDJCJFOD-UHFFFAOYSA-N  

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 Pim-3 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens Pim-2 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens Pim-1 proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Brugia malayi Serine/threonine-protein kinase Pim-3 Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus granulosus proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus multilocularis proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative Get druggable targets OG5_134863 All targets in OG5_134863

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-2 proto-oncogene, serine/threonine kinase 311 aa 278 aa 28.8 %
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-3 proto-oncogene, serine/threonine kinase 326 aa 296 aa 29.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0512 0.9706 0.9706
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0385 0.5481 0.3929
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.052 1 1
Brugia malayi Protein kinase domain containing protein 0.0385 0.5481 0.5
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0385 0.5481 0.3929
Schistosoma mansoni 6-phosphofructokinase 0.052 1 1
Onchocerca volvulus 0.052 1 1
Mycobacterium ulcerans hypothetical protein 0.0307 0.2852 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.052 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0512 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.052 1 1
Loa Loa (eye worm) hypothetical protein 0.0512 0.9706 0.9604
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0307 0.2852 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.052 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0512 0.9706 0.9706
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0307 0.2852 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.052 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0512 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0307 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.052 1 1
Giardia lamblia Hypothetical protein 0.0307 0.2852 0.5
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0385 0.5481 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.036 nM Inhibition of PIM1 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP ChEMBL. 23623490
Ki (binding) = 0.053 nM Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP ChEMBL. 23623490
Ki (binding) = 7.8 nM Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP ChEMBL. 23623490

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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