Detailed information for compound 1329350

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.601 | Formula: C26H37N5O7
  • H donors: 5 H acceptors: 8 LogP: 2.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)ccc(n2)C)C(C)C)C.OC=O.OC=O
  • InChi: 1S/C24H33N5O3.2CH2O2/c1-14(2)21(28-22(30)16(4)25-5)24(32)29-12-6-7-20(29)23(31)27-18-10-11-19-17(13-18)9-8-15(3)26-19;2*2-1-3/h8-11,13-14,16,20-21,25H,6-7,12H2,1-5H3,(H,27,31)(H,28,30);2*1H,(H,2,3)/t16-,20-,21-;;/m0../s1
  • InChiKey: OQJRFXYXGGVDPS-FDRLLRSWSA-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 X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase Starlite/ChEMBL No references

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 tar DNA binding protein 0.0061 0.028 0.0733
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0933 1 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0065 0.0327 0.0327
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0275 0.2665 0.2665
Schistosoma mansoni tar DNA-binding protein 0.0061 0.028 0.1052
Echinococcus multilocularis inhibitor of apoptosis protein 0.0065 0.0327 0.0913
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0065 0.0327 0.0913
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0933 1 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0275 0.2665 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0275 0.2665 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0186 0.0186
Schistosoma mansoni tar DNA-binding protein 0.0061 0.028 0.1052
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0275 0.2665 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0092 0.0344
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.0327 0.0327
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.0053 0.0186 0.0186
Loa Loa (eye worm) TAR-binding protein 0.0061 0.028 0.028
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0275 0.2665 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0275 0.2665 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0092 0.0092
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0275 0.2665 0.2665
Brugia malayi RNA binding protein 0.0061 0.028 0.028
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.028 0.028
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.0327 0.0327
Onchocerca volvulus 0.0933 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.028 0.1052
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0275 0.2665 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0065 0.0327 0.0913
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0933 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.028 0.1052
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0275 0.2665 0.2665
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0275 0.2665 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.028 0.028
Echinococcus granulosus inhibitor of apoptosis protein 0.0065 0.0327 0.0913
Schistosoma mansoni hypothetical protein 0.0065 0.0327 0.1226
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0933 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0186 0.0186
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0275 0.2665 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0275 0.2665 0.2665
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0933 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0092 0.0344
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0092 0.0344
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0933 1 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0065 0.0327 0.1226
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0186 0.0186
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0933 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0327 0.0327
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0933 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.028 0.1052
Schistosoma mansoni inhibitor of apoptosis protein 0.0065 0.0327 0.1226
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0933 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0275 0.2665 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0933 1 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0933 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0933 1 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0275 0.2665 0.5
Echinococcus multilocularis tar DNA binding protein 0.0061 0.028 0.0733
Brugia malayi TAR-binding protein 0.0061 0.028 0.028

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.4 uM PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638] ChEMBL. No reference
IC50 (binding) = 35.4 uM PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638] 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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