Detailed information for compound 1969517

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.476 | Formula: C23H25N5O3
  • H donors: 2 H acceptors: 4 LogP: 0.39 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1CCN(C1)Cc1c(nc2n1CCOc1c2cc(C#CC(O)(C)C)cc1)C(=O)N
  • InChi: 1S/C23H25N5O3/c1-23(2,30)7-5-15-3-4-19-17(11-15)22-26-20(21(25)29)18(28(22)9-10-31-19)14-27-8-6-16(12-24)13-27/h3-4,11,16,30H,6,8-10,13-14H2,1-2H3,(H2,25,29)/t16-/m0/s1
  • InChiKey: VWBMEVYJYTWGOX-INIZCTEOSA-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 14 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus proteasome subunit alpha type 2 0.0018 0.0085 0.0085
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0018 0.0085 0.0085
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0018 0.0085 0.0258
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0073 0.2391 0.7224
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0073 0.2391 0.7295
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0018 0.0085 0.0085
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0018 0.0085 0.0258
Brugia malayi Proteasome subunit alpha type 7-1 0.0018 0.0085 0.0258
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0045 0.1217 0.3546
Echinococcus multilocularis proteasome (prosome, macropain) 0.0094 0.3277 0.3277
Trypanosoma brucei proteasome beta 6 subunit 0.0073 0.2391 0.7224
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0045 0.1217 0.3546
Loa Loa (eye worm) proteasome subunit beta type 1 0.0073 0.2391 0.7291
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0018 0.0085 0.0085
Brugia malayi Proteasome A-type and B-type family protein 0.0018 0.0085 0.0258
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0094 0.3277 1
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0018 0.0085 0.0241
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0018 0.0085 0.0241
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0073 0.2391 0.7224
Plasmodium vivax proteasome subunit beta type-1, putative 0.0073 0.2391 0.7224
Giardia lamblia Proteasome subunit beta type 1 0.0073 0.2391 0.7224
Brugia malayi proteasome subunit beta type 1 0.0073 0.2391 0.7295
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0094 0.3277 1
Echinococcus multilocularis Ankyrin 0.0017 0.0006 0.0006
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0045 0.1217 0.3712
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0094 0.3277 1
Echinococcus granulosus Proteasome subunit alpha beta 0.0018 0.0085 0.0085
Brugia malayi 20S proteasome alpha5 subunit 0.0018 0.0085 0.0258
Echinococcus multilocularis proteasome subunit beta type 6 0.0018 0.0085 0.0085
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0018 0.0085 0.0258
Echinococcus granulosus subfamily T1A non peptidase ue 0.0018 0.0085 0.0085
Leishmania major proteasome beta 5 subunit, putative 0.0094 0.3277 1
Echinococcus multilocularis proteasome subunit alpha type 2 0.0018 0.0085 0.0085
Echinococcus granulosus proteasome subunit beta type 7 0.0018 0.0085 0.0085
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0073 0.2391 0.2391
Brugia malayi proteasome subunit alpha type 1 0.0018 0.0085 0.0258
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0045 0.1217 0.3546
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0045 0.1217 0.1217
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0018 0.0085 0.0085
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0018 0.0085 0.0258
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0018 0.0085 0.0258
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0018 0.0085 0.0241
Brugia malayi proteasome subunit beta type 2 0.0045 0.1217 0.3712
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0018 0.0085 0.0258
Brugia malayi Proteasome A-type and B-type family protein 0.0018 0.0085 0.0258
Giardia lamblia Proteasome subunit beta type 2 0.0045 0.1217 0.3546
Brugia malayi Proteasome A-type and B-type family protein 0.0018 0.0085 0.0258
Plasmodium falciparum proteasome subunit beta type-5 0.0094 0.3277 1
Mycobacterium ulcerans proteasome PrcB 0.0094 0.3277 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0018 0.0085 0.0241
Echinococcus granulosus Ankyrin 0.0017 0.0006 0.0006
Brugia malayi Proteasome subunit alpha type 1 0.0018 0.0085 0.0258
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0094 0.3277 1
Brugia malayi proteasome subunit alpha type 3 0.0018 0.0085 0.0258
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0253 1 1
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0018 0.0085 0.0258
Plasmodium vivax proteasome subunit beta type-5, putative 0.0094 0.3277 1
Brugia malayi Protein kinase domain containing protein 0.0017 0.0024 0.0072
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0094 0.3277 1
Brugia malayi proteasome subunit alpha type 6 0.0018 0.0085 0.0258
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0073 0.2391 0.7224
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0018 0.0085 0.5
Onchocerca volvulus Notchless protein homolog 0.0018 0.0085 0.5
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0045 0.1217 0.1217
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0045 0.1217 0.3546
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0018 0.0085 0.0258
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0018 0.0085 0.0085
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0018 0.0085 0.0258
Echinococcus granulosus proteasome subunit alpha type 6 0.0018 0.0085 0.0085
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0017 0.0006 0.0018
Trypanosoma cruzi 20S proteasome subunit 0.0045 0.1217 0.3546
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0018 0.0085 0.0085
Entamoeba histolytica calcium-dependent protein kinase 2, putative 0.0019 0.0108 0.0074
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0018 0.0085 0.0258
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0073 0.2391 0.2391
Echinococcus granulosus proteasome prosome macropain 0.0094 0.3277 0.3277
Echinococcus granulosus proteasome subunit beta type 6 0.0018 0.0085 0.0085
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0018 0.0085 0.0258
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0018 0.0085 0.0085
Echinococcus granulosus Proteasome subunit alpha type 7 0.0018 0.0085 0.0085
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0073 0.2391 0.7224
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0018 0.0085 0.0258
Brugia malayi proteasome subunit alpha type 2 0.0018 0.0085 0.0258
Brugia malayi Proteasome A-type and B-type family protein 0.0094 0.3277 1
Leishmania major proteasome beta 2 subunit, putative 0.0045 0.1217 0.3546
Loa Loa (eye worm) proteasome subunit beta type 2 0.0045 0.1217 0.3701
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0018 0.0085 0.0258
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0094 0.3277 1
Plasmodium vivax proteasome subunit beta type-2, putative 0.0045 0.1217 0.3546
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0018 0.0085 0.0085
Loa Loa (eye worm) proteasome subunit beta type 3 0.0018 0.0085 0.0241
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0045 0.1217 0.3546
Toxoplasma gondii proteasome subunit beta type, putative 0.0094 0.3277 1
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0018 0.0085 0.0085
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0018 0.0085 0.0085
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0045 0.1217 0.3546
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0018 0.0085 0.0241
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0018 0.0085 0.0241
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0094 0.3277 1
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0018 0.0085 0.0258
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0045 0.1217 0.3712
Brugia malayi proteasome subunit beta type 3 0.0018 0.0085 0.0258
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0018 0.0085 0.0085
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0073 0.2391 0.7224
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0073 0.2391 0.7224
Brugia malayi proteasome subunit alpha type 4 0.0018 0.0085 0.0258
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0018 0.0085 0.0258
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0073 0.2391 0.7224
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0018 0.0085 0.0241
Echinococcus granulosus proteasome subunit beta t family 0.0018 0.0085 0.0085
Loa Loa (eye worm) PAS-3 protein 0.0018 0.0085 0.0241
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0045 0.1217 0.3546
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0018 0.0085 0.0241
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0094 0.3277 1
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0018 0.0085 0.0085
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0018 0.0085 0.0241
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0094 0.3277 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0094 0.3277 1
Echinococcus multilocularis proteasome subunit beta type 7 0.0018 0.0085 0.0085
Echinococcus multilocularis proteasome subunit alpha type 6 0.0018 0.0085 0.0085

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1100 nM BindingDB_Patents: Inhibition Assay. The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation. ChEMBL. No reference
Ki (binding) = 1800 nM BindingDB_Patents: Inhibition Assay. The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation. 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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