Detailed information for compound 1866780

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.46 | Formula: C21H30O5
  • H donors: 1 H acceptors: 3 LogP: 2.91 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1C[C@]2(C)[C@H]3CC[C@]4([C@H]([C@@H]3CC[C@]32[C@@H](C1=O)O3)CC[C@@H]4O)C
  • InChi: 1S/C21H30O5/c1-19-8-7-14-11(13(19)4-5-15(19)22)6-9-21-17(26-21)16(23)12(18(24)25-3)10-20(14,21)2/h11-15,17,22H,4-10H2,1-3H3/t11-,12?,13-,14-,15-,17+,19-,20+,21+/m0/s1
  • InChiKey: HOAXCALWNZDPTE-NHNXKMDDSA-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
Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1) Human immunodeficiency virus type 1 Tat protein Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma congolense hypothetical protein, conserved Human immunodeficiency virus type 1 Tat protein   86 aa 77 aa 24.7 %
Trypanosoma congolense hypothetical protein, conserved Human immunodeficiency virus type 1 Tat protein   86 aa 78 aa 24.4 %
Entamoeba histolytica hypothetical protein Human immunodeficiency virus type 1 Tat protein   86 aa 83 aa 30.1 %
Trypanosoma congolense hypothetical protein, conserved Human immunodeficiency virus type 1 Tat protein   86 aa 78 aa 24.4 %
Trypanosoma congolense hypothetical protein, conserved Human immunodeficiency virus type 1 Tat protein   86 aa 78 aa 24.4 %
Echinococcus multilocularis squamous cell carcinoma antigen Human immunodeficiency virus type 1 Tat protein   86 aa 80 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0239 0.8259 1
Toxoplasma gondii prolyl endopeptidase 0.0267 1 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0267 1 0.5
Echinococcus granulosus prolyl endopeptidase 0.0267 1 0.5
Trypanosoma cruzi prolyl endopeptidase 0.0267 1 1
Echinococcus multilocularis prolyl endopeptidase 0.0267 1 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0267 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0267 1 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0106 0 0.5
Trypanosoma brucei prolyl endopeptidase 0.0267 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0267 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0106 0 0.5
Onchocerca volvulus Prolyl endopeptidase homolog 0.0267 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.6 uM The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay ChEMBL. 7650672

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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