Detailed information for compound 1481664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 981.205 | Formula: C44H76N20O6
  • H donors: 7 H acceptors: 10 LogP: -2.73 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](c1nnn(c1)C(C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)C([C@H](CC)C)N)CCCN=C(N)N)[C@H](O)C)N
  • InChi: 1S/C44H76N20O6/c1-5-23-68-25-27-70-28-26-69-24-14-51-42-52-43(61-19-15-59(16-20-61)39(66)36(11-9-13-50-41(48)49)63-30-35(56-57-63)37(47)31(3)6-2)54-44(53-42)62-21-17-60(18-22-62)40(67)38(32(4)65)64-29-34(55-58-64)33(46)10-7-8-12-45/h1,29-33,36-38,65H,6-28,45-47H2,2-4H3,(H4,48,49,50)(H,51,52,53,54)/t31-,32+,33-,36-,37?,38?/m0/s1
  • InChiKey: GLTRQHPLSSNSEF-DEMYFMOESA-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 polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens _UBC13, UbcH-ben, UbcH13 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Cryptosporidium hominis ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania major ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium knowlesi ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Cryptosporidium parvum ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania braziliensis ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania infantum ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Ubiquitin carrier protein (EC 6.3.2.-), related Get druggable targets OG5_127739 All targets in OG5_127739
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei gambiense ubiquitin-conjugating enzyme e2, putative,ubiquitin carrier protein, putative,ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma mansoni ubiquitin conjugating enzyme 13 Get druggable targets OG5_127739 All targets in OG5_127739
Theileria parva ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium berghei ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Candida albicans ubiquitin conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Babesia bovis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma japonicum ko:K10580 ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Echinococcus granulosus ubiquitin conjugating enzyme E2 N Get druggable targets OG5_127739 All targets in OG5_127739
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Brugia malayi Ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Candida albicans ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Entamoeba histolytica ubiquitin-conjugating enzyme family protein Get druggable targets OG5_127739 All targets in OG5_127739
Candida albicans post-replication repair Get druggable targets OG5_127739 All targets in OG5_127739
Brugia malayi ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein Get druggable targets OG5_127739 All targets in OG5_127739
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Plasmodium falciparum ubiquitin-conjugating enzyme E2, putative _UBC13, UbcH-ben, UbcH13 152 aa 153 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.7658 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.7658 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.7658 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0046 0.7658 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.1847 0.5
Trypanosoma brucei unspecified product 0.0023 0.1847 0.2411
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.7658 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.1847 0.2411
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.2411
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0046 0.7658 0.7128
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.2411
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0046 0.7658 0.7128
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0046 0.7658 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0046 0.7658 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.7658 0.7128
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.7658 0.7128
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0046 0.7658 0.7128
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1847 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1847 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.7658 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0046 0.7658 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0046 0.7658 0.7128
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1847 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.7658 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1847 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.2411
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0046 0.7658 0.7128
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.2411

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.99 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155] ChEMBL. No reference
IC50 (functional) = 12.097 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343] ChEMBL. No reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 51.7352 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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.

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