Detailed information for compound 935593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.379 | Formula: C21H18N2O4
  • H donors: 3 H acceptors: 3 LogP: 3.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)C(=O)Nc1ccc(cc1)NC(=O)c1ccccc1
  • InChi: 1S/C21H18N2O4/c1-27-19-13-15(7-12-18(19)24)21(26)23-17-10-8-16(9-11-17)22-20(25)14-5-3-2-4-6-14/h2-13,24H,1H3,(H,22,25)(H,23,26)
  • InChiKey: UYFFSIZTHSXSLU-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
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
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase Get druggable targets OG5_131193 All targets in OG5_131193
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU Get druggable targets OG5_131193 All targets in OG5_131193
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase Get druggable targets OG5_131193 All targets in OG5_131193
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU Get druggable targets OG5_131193 All targets in OG5_131193
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 calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0303 0.2137
Loa Loa (eye worm) hypothetical protein 0.003 0.0251 0.1827
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0877 0.636
Schistosoma mansoni hypothetical protein 0.0033 0.0303 0.3359
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.1371 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0684 1 1
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0684 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0014 0.0012 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0014 0.0012 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0592 0.6703
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0014 0.0012 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0032 0.0229
Schistosoma mansoni hypothetical protein 0.0033 0.0303 0.3359
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0592 0.6703
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0303 0.2208
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0592 1
Schistosoma mansoni hypothetical protein 0.0072 0.0877 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.1371 1
Echinococcus granulosus GPCR family 2 0.0033 0.0303 0.5012
Loa Loa (eye worm) hypothetical protein 0.0031 0.0271 0.1978
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0592 1
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0125 0.1677 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0592 0.4264
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0684 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0303 0.5012
Brugia malayi Bromodomain containing protein 0.0028 0.0224 0.1558
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.1371 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0044 0.0456 0.7664
Treponema pallidum licC protein (licC) 0.0125 0.1677 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0303 0.5012
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0014 0.0012 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0014 0.0012 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0014 0.0012 0.5
Mycobacterium ulcerans hypothetical protein 0.0125 0.1677 0.1667
Mycobacterium tuberculosis Conserved hypothetical protein 0.0125 0.1677 0.1667
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0044 0.0456 0.7664
Schistosoma mansoni bromodomain containing protein 0.0046 0.0495 0.5587
Mycobacterium tuberculosis Conserved hypothetical protein 0.0125 0.1677 0.1667
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0014 0.0012 0.009
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0016 0.0053 0.07
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.0125 0.1677 0.1667
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0026 0.0198 0.321
Loa Loa (eye worm) hypothetical protein 0.0052 0.0576 0.4201
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0026 0.0198 0.321
Brugia malayi PHD-finger family protein 0.0018 0.0079 0.0488
Loa Loa (eye worm) hypothetical protein 0.0033 0.0303 0.2208
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0016 0.0053 0.0469
Loa Loa (eye worm) hypothetical protein 0.0105 0.1371 1
Loa Loa (eye worm) PHD-finger family protein 0.0015 0.0032 0.0235
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0303 0.2137
Schistosoma mansoni zinc finger protein 0.0014 0.0021 0.0097
Echinococcus granulosus fetal alzheimer antigen falz 0.0016 0.0053 0.07
Echinococcus multilocularis zinc finger protein 0.0014 0.0021 0.0144
Schistosoma mansoni hypothetical protein 0.0033 0.0303 0.3359
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0592 0.4315
Echinococcus multilocularis GPCR, family 2 0.0033 0.0303 0.5012
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0014 0.0012 0.5
Echinococcus granulosus zinc finger protein 0.0014 0.0021 0.0144
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0592 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0303 0.5012
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0303 0.5012
Trichomonas vaginalis ap endonuclease, putative 0.0014 0.0012 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0303 0.3359
Mycobacterium ulcerans hypothetical protein 0.0125 0.1677 0.1667
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0014 0.0012 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0877 0.6393
Brugia malayi Bromodomain containing protein 0.0055 0.0623 0.449
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0592 0.6703
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0014 0.0012 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0592 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0225 0.1639

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 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 AURKB 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 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) > 99 % 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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