Detailed information for compound 2001914

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.474 | Formula: C21H21N3O4S
  • H donors: 2 H acceptors: 4 LogP: 1.74 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC[C@@](C1=O)(O)C#Cc1ccc2c(c1)c1nc(sc1[C@H](CO2)C)C(=O)N
  • InChi: 1S/C21H21N3O4S/c1-12-11-28-15-5-4-13(6-8-21(27)7-3-9-24(2)20(21)26)10-14(15)16-17(12)29-19(23-16)18(22)25/h4-5,10,12,27H,3,7,9,11H2,1-2H3,(H2,22,25)/t12-,21+/m0/s1
  • InChiKey: OMGDQBYEQUXTIU-LAJNKCICSA-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
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.2891 0.2891
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0088 1 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.5464 0.5464
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.5464 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0088 1 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0088 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.003 0.137 0.137
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.5464 0.5464
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.003 0.137 0.137
Brugia malayi hypothetical protein 0.004 0.2891 0.2891
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.5464 0.4744
Entamoeba histolytica hypothetical protein 0.004 0.2891 1
Schistosoma mansoni hypothetical protein 0.004 0.2891 0.2891
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0088 1 0.5
Entamoeba histolytica hypothetical protein 0.004 0.2891 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0088 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.5464 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.003 0.137 0.137
Entamoeba histolytica hypothetical protein 0.004 0.2891 1
Entamoeba histolytica hypothetical protein 0.004 0.2891 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0088 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.5541 0.5541
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 1 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.2891 0.2891
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.2891 0.2891
Schistosoma mansoni peptidase Clp (S14 family) 0.0088 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0088 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0088 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0088 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 1 1
Toxoplasma gondii hypothetical protein 0.003 0.137 0.137

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.86 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) = 4 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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