Detailed information for compound 935507

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.367 | Formula: C20H17N3O4
  • H donors: 3 H acceptors: 4 LogP: 2.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)C(=O)Nc1ccc(cc1)NC(=O)c1ccccn1
  • InChi: 1S/C20H17N3O4/c1-27-18-12-13(5-10-17(18)24)19(25)22-14-6-8-15(9-7-14)23-20(26)16-4-2-3-11-21-16/h2-12,24H,1H3,(H,22,25)(H,23,26)
  • InChiKey: NTSFJJIHHGTJMZ-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 aurora kinase B Starlite/ChEMBL References
Escherichia coli fused N-acetyl glucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyl transferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase Get druggable targets OG5_131193 All targets in OG5_131193
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase Get druggable targets OG5_131193 All targets in OG5_131193
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU Get druggable targets OG5_131193 All targets in OG5_131193
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU Get druggable targets OG5_131193 All targets in OG5_131193
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0177 0.0334 0.0302
Treponema pallidum licC protein (licC) 0.0125 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0177 0.0334 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0177 0.0334 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0177 0.0334 0.0302
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0177 0.0334 0.0302
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0177 0.0334 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0177 0.0334 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0177 0.0334 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0177 0.0334 1
Brugia malayi nuclear receptor NHR-88 0.0177 0.0334 0.0302
Echinococcus multilocularis ecdysone induced protein 78C 0.0177 0.0334 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0177 0.0334 0.0302
Loa Loa (eye worm) hypothetical protein 0.0177 0.0334 0.0302
Echinococcus granulosus FTZ F1 alpha 0.0177 0.0334 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0177 0.0334 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0177 0.0334 1
Loa Loa (eye worm) steroid hormone receptor 0.0177 0.0334 0.0302
Schistosoma mansoni nuclear hormone receptor 0.0177 0.0334 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0177 0.0334 0.0302
Loa Loa (eye worm) hypothetical protein 0.0177 0.0334 0.0302
Loa Loa (eye worm) hypothetical protein 0.0177 0.0334 0.0302
Loa Loa (eye worm) hypothetical protein 0.0177 0.0334 0.0302
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0177 0.0334 0.0302
Schistosoma mansoni RAR-like nuclear receptor 0.0177 0.0334 1
Brugia malayi Steroid receptor seven-up type 2 0.0177 0.0334 0.0302
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0177 0.0334 0.0302
Schistosoma mansoni thyroid hormone receptor 0.0177 0.0334 1
Brugia malayi Nuclear hormone receptor-like 1 0.0177 0.0334 0.0302
Brugia malayi steroid hormone receptor 0.0177 0.0334 0.0302
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0177 0.0334 0.0302
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0177 0.0334 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0177 0.0334 0.0302
Loa Loa (eye worm) hypothetical protein 0.0177 0.0334 0.0302
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0177 0.0334 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0177 0.0334 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0177 0.0334 0.0302
Schistosoma mansoni retinoic acid receptor RXR 0.0177 0.0334 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0684 0.3597 1
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0684 0.3597 1
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0684 0.3597 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0177 0.0334 0.0302
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0177 0.0334 0.0302
Loa Loa (eye worm) hypothetical protein 0.0177 0.0334 0.0302
Echinococcus multilocularis thyroid hormone receptor alpha 0.0177 0.0334 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0177 0.0334 0.0302
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0177 0.0334 1
Schistosoma mansoni coup transcription factor 0.0177 0.0334 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0177 0.0334 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0177 0.0334 0.0302
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0177 0.0334 0.0302
Echinococcus granulosus ecdysone induced protein 78C 0.0177 0.0334 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0177 0.0334 1
Echinococcus multilocularis FTZ F1 alpha 0.0177 0.0334 1
Loa Loa (eye worm) hypothetical protein 0.1679 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0177 0.0334 1
Onchocerca volvulus Bile acid receptor homolog 0.1679 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0177 0.0334 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0177 0.0334 0.0302
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0177 0.0334 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0684 0.3597 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0177 0.0334 0.0302
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0177 0.0334 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0177 0.0334 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0177 0.0334 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0177 0.0334 0.0302
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0177 0.0334 0.0302
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0177 0.0334 0.0302
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0177 0.0334 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.0334 0.0302
Brugia malayi nuclear hormone receptor 0.0177 0.0334 0.0302
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0125 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0177 0.0334 0.0302

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.91 uM Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
IC50 (binding) = 8.2 uM Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay ChEMBL. 25262942
IC50 (binding) > 30 uM Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
IC50 (binding) > 30 uM Inhibition of human IRAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
IC50 (binding) > 30 uM Inhibition of human JAK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
IC50 (binding) > 30 uM Inhibition of human JAK2 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
IC50 (binding) > 30 uM Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
IC50 (binding) > 30 uM Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
IC50 (binding) > 30 uM Inhibition of human CDK2 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
IC50 (binding) > 30 uM Inhibition of human CDK9 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay ChEMBL. 25262942
PB (ADMET) = 98.4 % Serum protein binding in human at 10 uM after 30 mins by ultrafiltration method ChEMBL. 25262942

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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