Detailed information for compound 2001854

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.471 | Formula: C21H27N5O3
  • H donors: 1 H acceptors: 2 LogP: 0.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC1CN(c2c1cccc2)C(=O)Cc1nc(cc(=O)[nH]1)N1CCOCC1)C
  • InChi: 1S/C21H27N5O3/c1-24(2)13-15-14-26(17-6-4-3-5-16(15)17)21(28)11-18-22-19(12-20(27)23-18)25-7-9-29-10-8-25/h3-6,12,15H,7-11,13-14H2,1-2H3,(H,22,23,27)
  • InChiKey: SYULZYLLWJVGRP-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 v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium falciparum RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi p70 ribosomal S6 kinase beta Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi Protein kinase B Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
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
Loa Loa (eye worm) hypothetical protein 0.0029 0.0182 0.0127
Echinococcus multilocularis cyclins 0.0059 0.1322 0.2174
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0052 0.1037 0.1683
Plasmodium falciparum DNA topoisomerase 2 0.0061 0.1414 0.1404
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0087 0.2384 0.6147
Echinococcus granulosus serine threonine protein kinase nrc 0.0025 0.0011 0.0018
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0079 0.209 0.1676
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0061 0.1414 0.164
Plasmodium falciparum cyclin 0.0059 0.1322 0.1312
Echinococcus granulosus cyclins 0.0059 0.1322 0.2174
Echinococcus multilocularis cyclin b3 0.0059 0.1322 0.2174
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0182 0.608 1
Trypanosoma cruzi Protein kinase B 0.0028 0.0106 0.0297
Trichomonas vaginalis cyclins, putative 0.0087 0.2384 1
Echinococcus multilocularis cyclins 0.0059 0.1322 0.2174
Entamoeba histolytica cyclin family protein 0.0059 0.1322 0.5525
Plasmodium vivax DNA gyrase subunit B, putative 0.0137 0.4314 0.4308
Trichomonas vaginalis cyclin B, putative 0.0087 0.2384 1
Trichomonas vaginalis cyclin A, putative 0.0087 0.2384 1
Trichomonas vaginalis cyclins, putative 0.0087 0.2384 1
Brugia malayi Probable DNA topoisomerase II 0.0061 0.1414 0.164
Trypanosoma cruzi DNA topoisomerase II, putative 0.0052 0.1037 0.319
Trichomonas vaginalis cyclin D, putative 0.0059 0.1322 0.4068
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0135 0.4267 1
Echinococcus granulosus cyclin B 0.0087 0.2384 0.3921
Loa Loa (eye worm) TOPoisomerase family member 0.0061 0.1414 0.2188
Trypanosoma brucei DNA topoisomerase ii 0.0108 0.3228 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0025 0.0011 0.0018
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0061 0.1414 0.164
Trypanosoma brucei mitotic cyclin 6 0.0087 0.2384 0.6796
Entamoeba histolytica cyclin, putative 0.0087 0.2384 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0182 0.608 1
Trichomonas vaginalis cyclin B3, putative 0.0059 0.1322 0.4068
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.1322 0.4068
Echinococcus granulosus cyclins 0.0059 0.1322 0.2174
Trypanosoma cruzi DNA topoisomerase II, putative 0.0052 0.1037 0.319
Brugia malayi Cyclin, N-terminal domain containing protein 0.0087 0.2384 0.3378
Chlamydia trachomatis DNA gyrase subunit B 0.0137 0.4314 0.4208
Entamoeba histolytica DNA topoisomerase II, putative 0.0061 0.1414 0.5912
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0106 0.0403
Trypanosoma cruzi cyclin 6, putative 0.0087 0.2384 0.7376
Brugia malayi Protein kinase domain containing protein 0.004 0.0594 0.0171
Entamoeba histolytica protein kinase, putative 0.004 0.0594 0.2457
Echinococcus multilocularis cyclins 0.0059 0.1322 0.2174
Trypanosoma cruzi cyclin, putative 0.0087 0.2384 0.7376
Entamoeba histolytica protein kinase, putative 0.0038 0.0498 0.2054
Entamoeba histolytica cyclin family protein 0.0059 0.1322 0.5525
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0106 0.0403
Echinococcus multilocularis cyclin B3 1 0.0059 0.1322 0.2174
Echinococcus multilocularis cyclins 0.0059 0.1322 0.2174
Chlamydia trachomatis DNA gyrase subunit B 0.009 0.25 0.236
Echinococcus granulosus cyclins 0.0059 0.1322 0.2174
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0182 0.608 1
Giardia lamblia DNA topoisomerase II 0.0057 0.1248 0.5215
Echinococcus granulosus cyclins 0.0059 0.1322 0.2174
Loa Loa (eye worm) AGC/AKT protein kinase 0.004 0.0594 0.0815
Trichomonas vaginalis cyclins, putative 0.0087 0.2384 1
Trichomonas vaginalis cyclin B, putative 0.0087 0.2384 1
Echinococcus multilocularis cyclins 0.0059 0.1322 0.2174
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0061 0.1414 0.2325
Trichomonas vaginalis cyclin B, putative 0.0087 0.2384 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0182 0.0127
Entamoeba histolytica cyclin, putative 0.0059 0.1322 0.5525
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.2384 0.3812
Trichomonas vaginalis cyclins, putative 0.0087 0.2384 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0061 0.1414 0.0964
Trichomonas vaginalis cyclins, putative 0.0042 0.0656 0.0349
Trichomonas vaginalis cyclin B, putative 0.0059 0.1322 0.4068
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0028 0.0106 0.0297
Trichomonas vaginalis DNA topoisomerase II, putative 0.0061 0.1414 0.4581
Echinococcus granulosus cyclins 0.0059 0.1322 0.2174
Loa Loa (eye worm) hypothetical protein 0.0087 0.2384 0.3812
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0061 0.1414 0.2325
Leishmania major mitochondrial DNA topoisomerase II 0.0108 0.3228 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0087 0.2384 0.3378
Trichomonas vaginalis cyclin D, putative 0.0059 0.1322 0.4068
Giardia lamblia Cyclin A 0.0059 0.1322 0.5525
Echinococcus granulosus cyclin B3 1 0.0059 0.1322 0.2174
Leishmania major cyclin 0.0087 0.2384 0.6147
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0108 0.3228 1
Giardia lamblia Hypothetical protein 0.0059 0.1322 0.5525
Echinococcus multilocularis cyclins 0.0059 0.1322 0.2174
Echinococcus multilocularis rac serine:threonine kinase 0.0028 0.0106 0.0175
Trypanosoma cruzi cyclin, putative 0.0087 0.2384 0.7376
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0025 0.0011 0.0018
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0052 0.1037 0.1683
Trichomonas vaginalis cyclins, putative 0.0059 0.1322 0.4068
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0038 0.0498 0.0655
Schistosoma mansoni cyclin B3 0.0182 0.608 1
Echinococcus granulosus serine/threonine protein kinase 0.0028 0.0106 0.0175
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0108 0.3228 1
Schistosoma mansoni DNA topoisomerase II 0.0061 0.1414 0.2188
Trypanosoma cruzi CYC2-like cyclin, putative 0.0087 0.2384 0.7376
Schistosoma mansoni cyclin B 0.0087 0.2384 0.3812
Toxoplasma gondii hypothetical protein 0.0045 0.0772 0.0289
Giardia lamblia G2/mitotic-specific cyclin B 0.0087 0.2384 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0284 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0182 0.608 1
Plasmodium falciparum DNA gyrase subunit A 0.0284 1 1
Entamoeba histolytica protein kinase, putative 0.004 0.0594 0.2457
Mycobacterium ulcerans DNA gyrase subunit A 0.0284 1 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0284 1 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0284 1 1
Onchocerca volvulus 0.0087 0.2384 1
Echinococcus granulosus cyclin b3 0.0059 0.1322 0.2174
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0284 1 1
Schistosoma mansoni cyclins 0.0059 0.1322 0.2035
Plasmodium vivax DNA topoisomerase II, putative 0.0061 0.1414 0.1404
Trichomonas vaginalis cyclin B, putative 0.0087 0.2384 1
Echinococcus multilocularis cyclin B 0.0087 0.2384 0.3921
Echinococcus multilocularis cyclins 0.0059 0.1322 0.2174
Plasmodium falciparum DNA gyrase subunit B 0.0137 0.4314 0.4308

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM BindingDB_Patents: Inhibitory Assay. This test is based on measuring the expression of the AKT protein phosphorylated on serine 473 (P-AKT-S473), in the PC3 human prostate carcinoma line, by means of the technique based on a sandwich immunoassay using the MSD Multi-spot Biomarker Detection kit from Meso Scale Discovery: phospho-Akt (Ser473) whole cell lysate kit (#K151CAD) or phospho-Akt (Ser473)/Total Akt whole cell lysate kit (#K15100D). The primary antibody specific for P-AKT-S473 (Kit #K151CAD) is coated on to an electrode in each well of the 96-well plates of the MSD, kit: after the addition of a protein lysate to each well, the signal is visualised by adding a secondary detection antibody labelled with an electrochemoluminescent compound. The procedure followed is that described in the kit.On day 1, the PC3 cells are seeded into 96-well plates (TPP, #92096) at the concentration of 35 000 cells/well in 200 ul of DMEM medium (DMEM Gibco #11960-044) containing 10% of foetal calf serum (FCS Gibco, #10500-056). ChEMBL. No reference

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

No literature references available for this target.

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