Detailed information for compound 428944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.504 | Formula: C21H23N5O3S
  • H donors: 5 H acceptors: 3 LogP: 1.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCNNS(=O)(=O)c1ccc(cc1)c1cc(cc(c1N)C(=O)N)c1ccccc1
  • InChi: 1S/C21H23N5O3S/c22-10-11-25-26-30(28,29)17-8-6-15(7-9-17)18-12-16(14-4-2-1-3-5-14)13-19(20(18)23)21(24)27/h1-9,12-13,25-26H,10-11,22-23H2,(H2,24,27)
  • InChiKey: NNJUNDLQIUBFIU-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 inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase epsilon Starlite/ChEMBL References
Homo sapiens conserved helix-loop-helix ubiquitous kinase Starlite/ChEMBL References
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
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) IKK protein kinase Get druggable targets OG5_132247 All targets in OG5_132247
Onchocerca volvulus Get druggable targets OG5_132247 All targets in OG5_132247
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132247 All targets in OG5_132247
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) latrophilin receptor protein 2 0.0046 0.0075 0.0009
Schistosoma mansoni hypothetical protein 0.0699 0.2263 0.2209
Entamoeba histolytica MIR domain protein 0.019 0.0557 0.5
Trichomonas vaginalis mannosyltransferase 1, putative 0.019 0.0557 1
Echinococcus granulosus GPCR family 2 0.0046 0.0075 0.0091
Loa Loa (eye worm) hypothetical protein 0.0046 0.0075 0.0009
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0069 0.0084
Loa Loa (eye worm) ryanodine receptor 0.0842 0.2743 0.4157
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0024 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0046 0.0075 0.0091
Echinococcus granulosus stromal cell derived factor 2 0.019 0.0557 0.068
Schistosoma mansoni ryanodine receptor related 0.3006 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0649 0.2097 0.256
Trypanosoma cruzi hypothetical protein, conserved 0.0206 0.0611 0.1828
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0069 0.0084
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.019 0.0557 0.0491
Echinococcus granulosus ryanodine receptor 44f 0.2467 0.8192 1
Schistosoma mansoni microtubule-associated protein tau 0.0649 0.2097 0.2042
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0345 0.1077 0.1015
Echinococcus granulosus microtubule associated protein 2 0.0649 0.2097 0.256
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.0024 0 0.5
Schistosoma mansoni hypothetical protein 0.0046 0.0075 0.0006
Schistosoma mansoni hypothetical protein 0.0046 0.0075 0.0006
Brugia malayi MIR domain containing protein 0.019 0.0557 0.0491
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0313 0.0379
Mycobacterium ulcerans hypothetical protein 0.0024 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0046 0.0075 0.0006
Mycobacterium tuberculosis Conserved protein 0.0024 0 0.5
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0327 0.1017 0.0955
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.1022 0.3345 1
Onchocerca volvulus 0.0557 0.1787 1
Schistosoma mansoni hypothetical protein 0.0046 0.0075 0.0006
Loa Loa (eye worm) ryanodine receptor 0.1231 0.4049 0.6189
Brugia malayi Protein kinase domain containing protein 0.0557 0.1787 0.173
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0024 0 0.5
Loa Loa (eye worm) MIR domain-containing protein 0.019 0.0557 0.0758
Echinococcus granulosus expressed protein 0.0351 0.1098 0.134
Leishmania major hypothetical protein, conserved 0.0206 0.0611 0.2719
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.1022 0.3345 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0069 0.0084
Brugia malayi cation channel family protein 0.1211 0.3982 0.394
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0046 0.0075 0.0091
Brugia malayi latrophilin 2 splice variant baaae 0.0099 0.0254 0.0186
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0046 0.0075 0.0091
Mycobacterium ulcerans hypothetical protein 0.0024 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0313 0.0379
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0046 0.0075 0.0006
Leishmania major hypothetical protein, conserved 0.0694 0.2249 1
Loa Loa (eye worm) hypothetical protein 0.0539 0.1728 0.258
Echinococcus multilocularis ryanodine receptor 44f 0.2467 0.8192 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0145 0.0408 0.0341
Loa Loa (eye worm) hypothetical protein 0.0345 0.1077 0.1568
Loa Loa (eye worm) hypothetical protein 0.1963 0.65 1
Schistosoma mansoni hypothetical protein 0.0099 0.0254 0.0186
Echinococcus multilocularis ryanodine receptor 44f 0.1963 0.65 0.7935
Loa Loa (eye worm) hypothetical protein 0.0145 0.0408 0.0527
Brugia malayi Calcitonin receptor-like protein seb-1 0.0145 0.0408 0.0341
Trypanosoma cruzi hypothetical protein, conserved 0.0206 0.0611 0.1828
Loa Loa (eye worm) hypothetical protein 0.0517 0.1653 0.2463
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0866 0.2825 0.2775
Loa Loa (eye worm) hypothetical protein 0.0099 0.0254 0.0287
Schistosoma mansoni hypothetical protein 0.0046 0.0075 0.0006
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0024 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0046 0.0075 0.0091
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0069 0.0084
Brugia malayi MH2 domain containing protein 0.0117 0.0313 0.0245
Echinococcus multilocularis expressed protein 0.0351 0.1098 0.134
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0046 0.0075 0.0091
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0145 0.0408 0.0527
Echinococcus granulosus ryanodine receptor 44f 0.1963 0.65 0.7935
Loa Loa (eye worm) IKK protein kinase 0.0557 0.1787 0.2672
Echinococcus multilocularis stromal cell derived factor 2 0.019 0.0557 0.068

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4.8 Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay ChEMBL. 17502144
IC50 (binding) = 6.2 Inhibition of human recombinant GST-IKKalpha by TR-FRET assay ChEMBL. 17502144
IC50 (binding) = 6.8 Inhibition of human recombinant GST-IKKbeta by TR-FRET assay ChEMBL. 17502144
Log IC50 (binding) < 4.8 Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay ChEMBL. 17502144
Log IC50 (binding) = 6.2 Inhibition of human recombinant GST-IKKalpha by TR-FRET assay ChEMBL. 17502144
Log IC50 (binding) = 6.8 Inhibition of human recombinant GST-IKKbeta by TR-FRET assay ChEMBL. 17502144

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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