Detailed information for compound 1652774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.323 | Formula: C16H16N4O3
  • H donors: 5 H acceptors: 4 LogP: -1.35 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@H]1N[C@@H](Cc2c[nH]cn2)c2c(C1)c1cc(O)ccc1[nH]2
  • InChi: 1S/C16H16N4O3/c21-9-1-2-12-10(4-9)11-5-14(16(22)23)19-13(15(11)20-12)3-8-6-17-7-18-8/h1-2,4,6-7,13-14,19-21H,3,5H2,(H,17,18)(H,22,23)/t13-,14-/m0/s1
  • InChiKey: VXURZHPEJYLPGK-KBPBESRZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 hyperpolarization activated cyclic 0.0033 0.0832 0.0758
Schistosoma mansoni clathrin coat associated protein ap-50 0.0045 0.1568 0.1433
Echinococcus granulosus ubiquitin modifier activating enzyme 6 0.0077 0.3465 0.3717
Schistosoma mansoni voltage-gated potassium channel 0.0027 0.042 0.0267
Schistosoma mansoni 60S ribosomal protein L21 0.0027 0.042 0.0267
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0049 0.1774 0.1816
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0033 0.0832 0.0758
Echinococcus multilocularis ubiquitin modifier activating enzyme 1 0.0077 0.3465 0.3717
Schistosoma mansoni hypothetical protein 0.0086 0.4063 0.3968
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0022 0.0157 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.0033 0.0832 0.0758
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0033 0.0832 0.0686
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0168 0.9058 1
Echinococcus granulosus voltage gated potassium channel 0.0049 0.1774 0.1816
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0033 0.0832 0.0686
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0077 0.3465 1
Trichomonas vaginalis ubiquitin-activating enzyme E1c, putative 0.0058 0.234 0.2729
Mycobacterium tuberculosis Conserved protein 0.0022 0.0157 0.5
Mycobacterium ulcerans transcriptional regulatory protein 0.0022 0.0157 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0157 0.5
Trypanosoma cruzi cAMP response protein 1 0.0022 0.0157 0.1373
Toxoplasma gondii cAMP-dependent protein kinase regulatory subunit 0.0022 0.0157 0.5
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0086 0.4063 0.3968
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0168 0.9058 1
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0022 0.0157 0.1373
Mycobacterium ulcerans transmembrane transport protein 0.0022 0.0157 0.5
Mycobacterium ulcerans hypothetical protein 0.0022 0.0157 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0033 0.0832 0.0758
Loa Loa (eye worm) hypothetical protein 0.0049 0.1774 0.1816
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0022 0.0157 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0049 0.1774 0.1816
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0033 0.0832 0.0686
Treponema pallidum cyclic nucleotide binding protein 0.0022 0.0157 0.5
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0086 0.4063 0.4388
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0061 0.2495 0.2375
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0058 0.234 0.2729
Mycobacterium ulcerans hypothetical protein 0.0022 0.0157 0.5
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0038 0.1143 1
Onchocerca volvulus 0.0022 0.0157 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0832 0.0758
Trypanosoma cruzi protein kinase A regulatory subunit 0.0022 0.0157 0.1373
Mycobacterium leprae Conserved hypothetical protein 0.0022 0.0157 0.5
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0086 0.4063 0.4388
Schistosoma mansoni apoptosis regulator bax 0.0086 0.4063 0.3968
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0033 0.0832 0.0758
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0157 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0022 0.0157 0.5
Giardia lamblia Ubiquitin-conjugating enzyme E1 0.0038 0.1143 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0832 0.0914
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0086 0.4063 0.4388
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0157 0.1373
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0058 0.234 0.2729
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0022 0.0157 0.5
Brugia malayi Cyclic-nucleotide gated cation channel 0.0033 0.0832 0.0758
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0033 0.0832 0.0686
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0022 0.0157 0.1373
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0022 0.0157 0.5
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0022 0.0157 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1774 0.1643
Loa Loa (eye worm) ube1-prov protein 0.0077 0.3465 0.3717
Mycobacterium ulcerans regulatory protein 0.0022 0.0157 0.5
Leishmania major ubiquitin-activating enzyme e1, putative 0.0038 0.1143 1
Treponema pallidum catabolite gene activator (Crp) 0.0022 0.0157 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0157 0.8383 1
Mycobacterium ulcerans hypothetical protein 0.0022 0.0157 0.5
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0022 0.0157 0.5
Schistosoma mansoni hypothetical protein 0.0086 0.4063 0.3968
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0033 0.0832 0.0758
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0022 0.0157 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.0033 0.0832 0.0758
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0022 0.0157 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0184 1 1
Trichomonas vaginalis ubiquitin-activating enzyme E1 X, putative 0.0023 0.0217 0.0174
Trypanosoma cruzi cAMP binding protein, putative 0.0022 0.0157 0.1373
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0033 0.0832 0.0758
Schistosoma mansoni voltage-gated potassium channel 0.0033 0.0832 0.0686
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0033 0.0832 0.0758
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0086 0.4063 0.4388
Loa Loa (eye worm) apoptosis regulator protein 0.0086 0.4063 0.4388
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0049 0.1774 0.1816
Trypanosoma cruzi Flagellar Member 6 0.0022 0.0157 0.1373
Echinococcus granulosus ubiquitin modifier activating enzyme 1 0.0077 0.3465 0.3717
Mycobacterium ulcerans hypothetical protein 0.0022 0.0157 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0168 0.9058 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0157 0.8383 1
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0038 0.1143 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0033 0.0832 0.0758
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0022 0.0157 0.5
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0022 0.0157 0.5
Leishmania major ubiquitin-activating enzyme e1, putative 0.0026 0.0371 0.2166
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1774 0.1643
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0168 0.9058 1
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0026 0.0371 0.2166
Onchocerca volvulus 0.0022 0.0157 0.5
Trichomonas vaginalis cAMP-dependent protein kinase type I-beta regulatory subunit, putative 0.0022 0.0157 0.0102
Loa Loa (eye worm) hypothetical protein 0.0146 0.7704 0.8478
Schistosoma mansoni clathrin coat associated protein ap-50 0.0045 0.1568 0.1433
Trypanosoma cruzi cAMP response protein 1, putative 0.0022 0.0157 0.1373
Echinococcus multilocularis ubiquitin modifier activating enzyme 6 0.0077 0.3465 0.3717
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0049 0.1774 0.1816
Treponema pallidum cyclic nucleotide binding protein 0.0022 0.0157 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0033 0.0832 0.0686
Trypanosoma cruzi cyclic nucleotide-binding domain containing protein, putative 0.0022 0.0157 0.1373
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0832 0.0914
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0033 0.0832 0.0758
Echinococcus granulosus hyperpolarization activated cyclic 0.0033 0.0832 0.0758
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0086 0.4063 0.4388
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0022 0.0157 0.0102
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0022 0.0157 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0157 0.0102
Loa Loa (eye worm) hypothetical protein 0.0086 0.4063 0.4388
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0038 0.1143 1
Trichomonas vaginalis cAMP-dependent protein kinase regulatory subunit, putative 0.0022 0.0157 0.0102
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0022 0.0157 0.5
Brugia malayi ube1-prov protein 0.0077 0.3465 0.3717
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0022 0.0157 0.0102
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0033 0.0832 0.0758
Plasmodium falciparum ubiquitin-activating enzyme E1 0.0077 0.3465 1
Treponema pallidum catabolite gene activator 0.0022 0.0157 0.5
Schistosoma mansoni hypothetical protein 0.0086 0.4063 0.3968

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35 uM Inhibition of FLAG-tagged ubiquitin-activating enzyme E1 assessed as inhibition of GST-ubiquitin/FLAG-E1 intermediate formation by Western blot analysis ChEMBL. 22695182

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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