Detailed information for compound 1489903

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.441 | Formula: C24H21N3O4
  • H donors: 2 H acceptors: 3 LogP: 3.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)CNC(=O)c1cc(nc2c1cccc2)c1ccco1
  • InChi: 1S/C24H21N3O4/c1-30-21-10-5-2-7-16(21)14-25-23(28)15-26-24(29)18-13-20(22-11-6-12-31-22)27-19-9-4-3-8-17(18)19/h2-13H,14-15H2,1H3,(H,25,28)(H,26,29)
  • InChiKey: LMIWGFSQWCKOME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin-conjugating enzyme E2I Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis ubiquitin-conjugating enzyme rad6, putative Get druggable targets OG5_127729 All targets in OG5_127729
Plasmodium vivax SUMO-conjugating enzyme UBC9, putative Get druggable targets OG5_127729 All targets in OG5_127729
Plasmodium knowlesi SUMO-conjugating enzyme UBC9, putative Get druggable targets OG5_127729 All targets in OG5_127729
Brugia malayi ube2i2 protein Get druggable targets OG5_127729 All targets in OG5_127729
Schistosoma mansoni ubiquitin-conjugating enzyme E2 I Get druggable targets OG5_127729 All targets in OG5_127729
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Leishmania braziliensis ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Babesia bovis ubiquitin conjugating enzyme, putative Get druggable targets OG5_127729 All targets in OG5_127729
Plasmodium berghei SUMO-conjugating enzyme UBC9, putative Get druggable targets OG5_127729 All targets in OG5_127729
Leishmania infantum ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Schistosoma japonicum ko:K10577 ubiquitin-conjugating enzyme E2 I, putative Get druggable targets OG5_127729 All targets in OG5_127729
Giardia lamblia UBC3 Get druggable targets OG5_127729 All targets in OG5_127729
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein Get druggable targets OG5_127729 All targets in OG5_127729
Theileria parva ubiquitin-conjugating enzyme, putative Get druggable targets OG5_127729 All targets in OG5_127729
Echinococcus granulosus ubiquitin conjugating enzyme e2 i Get druggable targets OG5_127729 All targets in OG5_127729
Loa Loa (eye worm) ube2i2 protein Get druggable targets OG5_127729 All targets in OG5_127729
Candida albicans ubiquitin-conjugating enzyme Get druggable targets OG5_127729 All targets in OG5_127729
Trypanosoma brucei gambiense ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Leishmania mexicana ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Neospora caninum Ubiquitin carrier protein (EC 6.3.2.-), related Get druggable targets OG5_127729 All targets in OG5_127729
Leishmania donovani ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Trypanosoma brucei ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Entamoeba histolytica ubiquitin-conjugating enzyme family protein Get druggable targets OG5_127729 All targets in OG5_127729
Entamoeba histolytica ubiquitin-conjugating enzyme family protein Get druggable targets OG5_127729 All targets in OG5_127729
Leishmania major ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127729 All targets in OG5_127729
Candida albicans ubiquitin-conjugating enzyme Get druggable targets OG5_127729 All targets in OG5_127729
Cryptosporidium parvum ubiquitin conjugating enzyme, putative Get druggable targets OG5_127729 All targets in OG5_127729
Echinococcus multilocularis ubiquitin conjugating enzyme e2 i Get druggable targets OG5_127729 All targets in OG5_127729
Babesia bovis ubiquitin conjugating enzyme, putative Get druggable targets OG5_127729 All targets in OG5_127729
Plasmodium falciparum SUMO-conjugating enzyme UBC9 Get druggable targets OG5_127729 All targets in OG5_127729
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ubiquitin-conjugating enzyme E2, putative ubiquitin-conjugating enzyme E2I 158 aa 154 aa 40.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.251 0.1394
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.251 0.5405
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.251 0.1394
Giardia lamblia UBC3 0.003 0.3541 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.251 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.251 0.5405
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.003 0.3541 0.1013
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.003 0.3541 0.1377
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.251 0.1583
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.2813 0.6756
Brugia malayi AMP-binding enzyme family protein 0.0025 0.251 0.5934
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.2813 0.6756
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.251 0.5
Brugia malayi ube2i2 protein 0.003 0.3541 1
Plasmodium falciparum SUMO-conjugating enzyme UBC9 0.003 0.3541 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.251 0.1394
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.003 0.3541 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.251 0.1583
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0064 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 1 1
Echinococcus granulosus ubiquitin conjugating enzyme e2 i 0.003 0.3541 0.3541
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 1 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.251 0.5934
Echinococcus multilocularis ubiquitin conjugating enzyme e2 i 0.003 0.3541 0.3541
Onchocerca volvulus 0.0025 0.251 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.2813 0.6756
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.003 0.3541 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 1 1
Trypanosoma brucei ubiquitin-conjugating enzyme E2, putative 0.003 0.3541 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.251 0.1394
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.1297 0.5
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.003 0.3541 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.1297 0.022
Leishmania major hypothetical protein, conserved 0.0026 0.2813 0.0405
Schistosoma mansoni ubiquitin-conjugating enzyme E2 I 0.003 0.3541 0.3541
Plasmodium vivax SUMO-conjugating enzyme UBC9, putative 0.003 0.3541 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.251 0.1394
Loa Loa (eye worm) hypothetical protein 0.0025 0.251 0.5405
Mycobacterium ulcerans hypothetical protein 0.0025 0.251 0.1394
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.251 0.1394
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.003 0.3541 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.251 0.1394
Brugia malayi hypothetical protein 0.0026 0.2813 0.7129
Brugia malayi AMP-binding enzyme family protein 0.0025 0.251 0.5934
Loa Loa (eye worm) ube2i2 protein 0.003 0.3541 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.2813 0.6756
Trichomonas vaginalis ubiquitin-conjugating enzyme rad6, putative 0.003 0.3541 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.37 uM PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658] ChEMBL. No reference
IC50 (functional) = 23.3 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-type Ca2+ channel carboxyl-terminal peptide association using HTRF. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2073, AID2091, AID2093, AID434980] ChEMBL. No reference
IC50 (functional) > 56.8 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-type Ca2+ channel carboxyl-terminal peptide association using HTRF - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2073, AID2091, AID2093, AID2489] ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.