Detailed information for compound 428923

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.448 | Formula: C20H19N3O4S
  • H donors: 2 H acceptors: 5 LogP: 2.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cc(cc(c1O)c1ccc(cc1)S(=O)(=O)N(C)C)c1ccncc1
  • InChi: 1S/C20H19N3O4S/c1-23(2)28(26,27)16-5-3-14(4-6-16)17-11-15(13-7-9-22-10-8-13)12-18(19(17)24)20(21)25/h3-12,24H,1-2H3,(H2,21,25)
  • InChiKey: LJXXHNWVEAZKJI-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 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
Homo sapiens inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase epsilon 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
Brugia malayi Protein kinase domain containing protein 0.0557 0.0885 0.1151
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4236 1 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0268 0.017 0.0266
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0268 0.017 0.017
Schistosoma mansoni dihydroceramide desaturase 0.0734 0.1323 0.3875
Brugia malayi Hemopexin family protein 0.1578 0.3414 0.5221
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0348 0.0368 0.1079
Brugia malayi Matrixin family protein 0.1198 0.2474 0.3709
Brugia malayi Matrixin family protein 0.2776 0.6383 1
Schistosoma mansoni tyrosine kinase 0.0451 0.0623 0.1825
Echinococcus granulosus disintegrin and metalloproteinase 0.0734 0.1323 0.1323
Loa Loa (eye worm) TK/EGFR protein kinase 0.084 0.1586 0.2484
Onchocerca volvulus Matrilysin homolog 0.2658 0.6091 1
Brugia malayi hypothetical protein 0.0348 0.0368 0.0319
Schistosoma mansoni tyrosine kinase 0.0451 0.0623 0.1825
Brugia malayi Furin-like cysteine rich region family protein 0.084 0.1586 0.2279
Loa Loa (eye worm) matrixin family protein 0.2658 0.6091 0.9542
Mycobacterium ulcerans hydrolase 0.146 0.3122 0.5
Onchocerca volvulus 0.1198 0.2474 0.3053
Brugia malayi Matrixin family protein 0.1198 0.2474 0.3709
Schistosoma mansoni hypothetical protein 0.1578 0.3414 1
Echinococcus granulosus insulin receptor 0.0268 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0488 0.0715 0.112
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0488 0.0715 0.0715
Echinococcus multilocularis adam 0.0348 0.0368 0.0368
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.146 0.3122 0.5
Brugia malayi Disintegrin family protein 0.0734 0.1323 0.1856
Loa Loa (eye worm) hypothetical protein 0.146 0.3122 0.489
Echinococcus multilocularis 0.026 0.0149 0.0149
Schistosoma mansoni tyrosine kinase 0.0268 0.017 0.0497
Loa Loa (eye worm) hypothetical protein 0.1198 0.2474 0.3876
Echinococcus multilocularis epidermal growth factor receptor 0.084 0.1586 0.1586
Schistosoma mansoni tyrosine kinase 0.0268 0.017 0.0497
Onchocerca volvulus Matrilysin homolog 0.1198 0.2474 0.3053
Brugia malayi Matrixin family protein 0.1198 0.2474 0.3709
Loa Loa (eye worm) hypothetical protein 0.1198 0.2474 0.3876
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0268 0.017 0.017
Schistosoma mansoni tyrosine kinase 0.0446 0.0611 0.179
Echinococcus granulosus epidermal growth factor receptor 0.084 0.1586 0.1586
Echinococcus multilocularis disintegrin and metalloproteinase 0.0734 0.1323 0.1323
Schistosoma mansoni tyrosine kinase 0.0446 0.0611 0.179
Loa Loa (eye worm) IKK protein kinase 0.0557 0.0885 0.1386
Schistosoma mansoni tyrosine kinase 0.084 0.1586 0.4645
Loa Loa (eye worm) disintegrin family protein 0.0534 0.0828 0.1297
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.146 0.3122 0.4751
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0451 0.0623 0.0623
Onchocerca volvulus 0.1578 0.3414 0.4858
Loa Loa (eye worm) matrix metalloproteinase 0.1198 0.2474 0.3876
Echinococcus multilocularis insulin receptor 0.0268 0.017 0.017
Echinococcus granulosus adam 0.0348 0.0368 0.0368
Loa Loa (eye worm) matrixin family protein 0.2776 0.6383 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1198 0.2474 0.7248
Mycobacterium leprae PROBABLE HYDROLASE 0.146 0.3122 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0451 0.0623 0.0623
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0488 0.0715 0.0715
Onchocerca volvulus Matrix metalloproteinase homolog 0.2658 0.6091 1
Loa Loa (eye worm) hypothetical protein 0.1198 0.2474 0.3876
Schistosoma mansoni tyrosine kinase 0.0446 0.0611 0.179
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0996 0.1974 0.5781
Brugia malayi Matrixin family protein 0.1198 0.2474 0.3709
Echinococcus multilocularis epidermal growth factor receptor 0.0451 0.0623 0.0623

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) = 5.1 Inhibition of human recombinant GST-IKKbeta by TR-FRET assay ChEMBL. 17502144
IC50 (binding) = 5.3 Inhibition of human recombinant GST-IKKalpha 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) = 5.1 Inhibition of human recombinant GST-IKKbeta by TR-FRET assay ChEMBL. 17502144
Log IC50 (binding) = 5.3 Inhibition of human recombinant GST-IKKalpha 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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