Detailed information for compound 1559286

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 741.214 | Formula: C37H38ClFN10O4
  • H donors: 3 H acceptors: 6 LogP: 2.92 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCNC(=O)Cn1ncc(c1)CN1CCN(CC1)c1ncc(c(c1)C(=O)Nc1ccc2c(c1)c1c(CC2)c(nn1c1ccc(cc1)F)C(=O)N)Cl
  • InChi: 1S/C37H38ClFN10O4/c1-53-15-10-41-33(50)22-48-21-23(18-43-48)20-46-11-13-47(14-12-46)32-17-30(31(38)19-42-32)37(52)44-26-6-2-24-3-9-28-34(36(40)51)45-49(35(28)29(24)16-26)27-7-4-25(39)5-8-27/h2,4-8,16-19,21H,3,9-15,20,22H2,1H3,(H2,40,51)(H,41,50)(H,44,52)
  • InChiKey: GBKYDIXEEGJKTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta Starlite/ChEMBL 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 adenosine deaminase 0.0172 0.5241 1
Trypanosoma brucei AMP deaminase, putative 0.0056 0.1335 1
Leishmania major hypothetical protein, conserved 0.0026 0.0328 0.0627
Loa Loa (eye worm) hypothetical protein 0.0116 0.3354 0.3354
Trypanosoma cruzi AMP deaminase, putative 0.0056 0.1335 1
Trypanosoma brucei AMP deaminase, putative 0.0056 0.1335 1
Entamoeba histolytica adenosine deaminase, putative 0.0172 0.5241 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1045 0.1995
Loa Loa (eye worm) hypothetical protein 0.0116 0.3354 0.3354
Trypanosoma cruzi AMP deaminase, putative 0.0056 0.1335 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1045 0.1995
Trypanosoma cruzi AMP deaminase, putative 0.0056 0.1335 1
Echinococcus multilocularis AMP deaminase 2 0.0056 0.1335 0.2548
Loa Loa (eye worm) AMP deaminase 0.0056 0.1335 0.1335
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1045 0.1995
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0328 0.0627
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0328 0.246
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1045 0.1995
Treponema pallidum adenosine deaminase 0.0172 0.5241 0.5
Loa Loa (eye worm) hypothetical protein 0.0313 1 1
Leishmania major hypothetical protein, conserved 0.0056 0.1335 0.2548
Entamoeba histolytica adenosine deaminase, putative 0.0172 0.5241 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0056 0.1335 0.1335
Trypanosoma cruzi AMP deaminase, putative 0.0056 0.1335 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1045 0.1995
Trypanosoma brucei AMP deaminase, putative 0.0056 0.1335 1
Echinococcus multilocularis adenosine deaminase 0.0172 0.5241 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0056 0.1335 1
Mycobacterium ulcerans adenosine deaminase 0.0172 0.5241 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3617 0.3617
Plasmodium falciparum AMP deaminase, putative 0.0056 0.1335 0.2548
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0328 0.0627
Trypanosoma cruzi AMP deaminase 2, putative 0.0056 0.1335 1
Leishmania major adenine aminohydrolase 0.0172 0.5241 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1045 0.1995
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0328 0.0627
Brugia malayi hypothetical protein 0.0026 0.0328 0.0328
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1045 0.1995
Schistosoma mansoni adenosine deaminase-related 0.0172 0.5241 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.3354 0.3354
Toxoplasma gondii AMP deaminase 0.0056 0.1335 0.2548
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0328 0.246
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0328 0.246
Schistosoma mansoni adenosine deaminase 0.0172 0.5241 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0249 0.7851 0.7851
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0328 0.0627
Onchocerca volvulus 0.0249 0.7851 0.752
Schistosoma mansoni AMP deaminase 0.0056 0.1335 0.2548
Onchocerca volvulus Adenosine deaminase homolog 0.0172 0.5241 0.4508
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3617 0.3617
Trypanosoma cruzi AMP deaminase, putative 0.0056 0.1335 1
Plasmodium vivax adenosine/AMP deaminase, putative 0.0056 0.1335 0.2548
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0172 0.5241 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0172 0.5241 0.5
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0056 0.1335 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.5241 0.5241
Loa Loa (eye worm) hypothetical protein 0.0026 0.0328 0.0328
Brugia malayi adenosine monophosphate deaminase 0.0056 0.1335 0.1335
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0172 0.5241 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0172 0.5241 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0056 0.1335 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0172 0.5241 1
Brugia malayi MH2 domain containing protein 0.0123 0.3617 0.3617
Onchocerca volvulus 0.0313 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1045 0.1045
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0056 0.1335 0.2548
Brugia malayi hypothetical protein 0.0017 0.0017 0.0017
Leishmania major AMP deaminase, putative 0.0056 0.1335 0.2548
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0056 0.1335 0.2548
Plasmodium vivax adenosine deaminase, putative 0.0172 0.5241 1
Brugia malayi Pax transcription factor protein 2 0.0249 0.7851 0.7851
Brugia malayi Adenosine/AMP deaminase family protein 0.0172 0.5241 0.5241
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0056 0.1335 0.2548
Echinococcus granulosus AMP deaminase 2 0.0056 0.1335 0.2548
Trichomonas vaginalis adenosine deaminase, putative 0.0172 0.5241 0.5
Plasmodium falciparum adenosine deaminase 0.0172 0.5241 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.3354 0.3354

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 nM Inhibition of human recombinant IKK2 in human PBMC ChEMBL. 21236687
IC50 (functional) = 10 nM Inhibition of LPS-stimulated TNFalpha release in human PBMC ChEMBL. 21236687
Inhibition (binding) = 58 % Displacement of dofetilide from human ERG transfected in HEK293 cells by fluorescence polarization assay ChEMBL. 21236687
T1/2 (binding) > 4 hr Binding affinity to human IKK2 in PBMC assessed as half life by cell-based assay ChEMBL. 21236687
T1/2 (binding) = 6 hr Binding affinity to human recombinant IKK2 assessed as half life ChEMBL. 21236687

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21236687

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.