Detailed information for compound 275026

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.599 | Formula: C31H34O5
  • H donors: 0 H acceptors: 0 LogP: 7.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1[C@@H](Oc2ccc(cc2)c2cccc3c2cccc3)O[C@H]2[C@@]34[C@H]1CC[C@@H]([C@H]4CC[C@](O2)(OO3)C)C
  • InChi: 1S/C31H34O5/c1-19-11-16-27-20(2)28(33-29-31(27)26(19)17-18-30(3,34-29)35-36-31)32-23-14-12-22(13-15-23)25-10-6-8-21-7-4-5-9-24(21)25/h4-10,12-15,19-20,26-29H,11,16-18H2,1-3H3/t19-,20-,26+,27+,28+,29-,30-,31-/m1/s1
  • InChiKey: SJCYSZQOHYQIBP-UGTUEVKVSA-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
Chlamydia trachomatis methionine aminopeptidase 0.0369 0.0215 1
Echinococcus granulosus methionyl aminopeptidase 2 0.2773 1 1
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0369 0.0215 0.0091
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0384 0.0275 0.0151
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0347 0.0126 0.0126
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.0347 0.0126 0.0126
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0347 0.0126 0.0126
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0347 0.0126 0.0126
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.2773 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.2773 1 1
Echinococcus granulosus traf and tnf receptor associated protein 0.1123 0.3285 0.3199
Treponema pallidum methionine aminopeptidase (map) 0.0369 0.0215 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.2773 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0384 0.0275 0.0151
Trypanosoma brucei methionine aminopeptidase, putative 0.0384 0.0275 0.0275
Entamoeba histolytica methionine aminopeptidase, putative 0.2773 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0369 0.0215 0.0091
Toxoplasma gondii endonuclease/exonuclease/phosphatase family protein 0.109 0.3151 0.3064
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0347 0.0126 0.0126
Plasmodium falciparum methionine aminopeptidase 2 0.2773 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0369 0.0215 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0369 0.0215 0.0091
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.2773 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.2773 1 1
Toxoplasma gondii methionine aminopeptidase 0.0369 0.0215 0.0091
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.2773 1 1
Toxoplasma gondii methionine aminopeptidase 0.0384 0.0275 0.0151
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0369 0.0215 0.0091
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0369 0.0215 1
Giardia lamblia Methionine aminopeptidase 0.2773 1 1
Leishmania major methionine aminopeptidase 2, putative 0.2773 1 1
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.1106 0.3217 0.313
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0384 0.0275 0.0275
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2773 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0369 0.0215 1
Echinococcus multilocularis traf and tnf receptor associated protein 0.1123 0.3285 0.3199
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0347 0.0126 0.0126
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0369 0.0215 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0384 0.0275 0.0151
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0369 0.0215 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0384 0.0275 0.0151
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0369 0.0215 0.0215
Loa Loa (eye worm) initiation factor 2-associated protein 0.2773 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.2773 1 1
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0347 0.0126 0.0126
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0384 0.0275 0.0151
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2773 1 1
Schistosoma mansoni peptidase 0.0347 0.0126 0.0126
Mycobacterium ulcerans methionine aminopeptidase 0.0369 0.0215 1
Trypanosoma brucei Facilitates chromatin transcription complex subunit spt16 0.0347 0.0126 0.0126
Trypanosoma brucei Metallopeptidase family M24, putative 0.0347 0.0126 0.0126
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0369 0.0215 1
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0384 0.0275 0.0275
Loa Loa (eye worm) methionine aminopeptidase type I 0.0384 0.0275 0.0151
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0369 0.0215 0.0215
Brugia malayi Methionine aminopeptidase protein type I 0.0384 0.0275 0.0151
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0347 0.0126 0.0126
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2773 1 1
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0347 0.0126 0.0126
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.1123 0.3285 0.3199
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0384 0.0275 0.0151
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.2773 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0384 0.0275 0.0151
Plasmodium vivax methionine aminopeptidase 2, putative 0.2773 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2773 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.06 nM In vitro antimalarial activity against HB3 chloroquine sensitive strain of Plasmodium falciparum (HB3 strain) ChEMBL. 11141088
IC50 (functional) = 8.89 nM In vitro antimalarial activity against K1 chloroquine resistant strain of Plasmodium falciparum (K1 strain) ChEMBL. 11141088

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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