Detailed information for compound 301170

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.727 | Formula: C33H45N3O5
  • H donors: 4 H acceptors: 2 LogP: 2.55 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc2c3c1O[C@@H]1C43CCN(C(C2)[C@]4(O)CC[C@H]1NCCOCCOCCNCc1ccccc1)CC1CC1
  • InChi: 1S/C33H45N3O5/c37-27-9-8-25-20-28-33(38)11-10-26(31-32(33,29(25)30(27)41-31)12-15-36(28)22-24-6-7-24)35-14-17-40-19-18-39-16-13-34-21-23-4-2-1-3-5-23/h1-5,8-9,24,26,28,31,34-35,37-38H,6-7,10-22H2/t26-,28?,31+,32?,33-/m1/s1
  • InChiKey: PAGNPCGLDZFUGB-HFGMNCMISA-N  

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
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0366 1 0.5
Echinococcus granulosus protoporphyrinogen oxidase 0.0318 0.8347 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0366 1 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0366 1 0.5
Trypanosoma brucei RNA helicase, putative 0.0258 0.6288 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0318 0.8347 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0366 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 107 nM Inhibitory concentration of morphine was measured in muscle of the guinea pig ileum ChEMBL. 3009817
IC50 (functional) = 206 nM Inhibitory concentration of compound was measured in muscle of the guinea pig ileum ChEMBL. 3009817
IC50 ratio (functional) = 3.1 Ratio of IC50 of ethylketazocine (EK) in the presence of compound to IC50 of ethylketazocine in the absence of compound ChEMBL. 3009817
Relative potency (functional) = 5.2 The agonist potency of compound was determined relative to control morphine IC50 ChEMBL. 3009817

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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