Detailed information for compound 405142

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1521.78 | Formula: C78H105FN18O13
  • H donors: 17 H acceptors: 13 LogP: 3.98 Rotable bonds: 53
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCN/C(=N/CC)/NCCCC[C@H](C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)N[C@H](C(=O)N)C)CCCN=C(N)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)F)CO)Cc1ccc(cc1)O
  • InChi: 1S/C78H105FN18O13/c1-7-83-78(84-8-2)86-34-14-13-21-58(68(102)92-60(37-45(3)4)69(103)91-59(22-15-35-85-77(81)82)76(110)97-36-16-23-66(97)75(109)88-46(5)67(80)101)90-71(105)62(40-49-27-32-55(100)33-28-49)94-74(108)65(44-98)96-73(107)64(42-53-43-87-57-20-12-11-19-56(53)57)95-72(106)63(39-48-25-30-54(79)31-26-48)93-70(104)61(89-47(6)99)41-50-24-29-51-17-9-10-18-52(51)38-50/h9-12,17-20,24-33,38,43,45-46,58-66,87,98,100H,7-8,13-16,21-23,34-37,39-42,44H2,1-6H3,(H2,80,101)(H,88,109)(H,89,99)(H,90,105)(H,91,103)(H,92,102)(H,93,104)(H,94,108)(H,95,106)(H,96,107)(H4,81,82,85)(H2,83,84,86)/t46-,58-,59?,60?,61+,62?,63-,64+,65?,66?/m1/s1
  • InChiKey: WPNRQKMWVPOSQV-JDLJJCFWSA-N  


Substructure search Similarity search

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
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.002 0.1198 1
Onchocerca volvulus Glutaminyl cyclase homolog 0.0125 1 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.002 0.1198 1
Plasmodium vivax cyclophilin, putative 0.0006 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.002 0.1198 0.1198
Brugia malayi nicalin 0.002 0.1198 0.1198
Toxoplasma gondii hypothetical protein 0.002 0.1198 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.002 0.1198 0.1198
Treponema pallidum peptidyl-prolyl cis-trans isomerase, cyclophilin-binding (cyp) 0.0006 0 0.5
Plasmodium vivax cyclophilin, putative 0.0006 0 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.002 0.1198 0.1198
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Mycobacterium ulcerans hypothetical protein 0.002 0.1198 1
Giardia lamblia Peptidyl-prolyl cis-trans isomerase B precursor 0.0006 0 0.5
Schistosoma mansoni nicalin (M28 family) 0.002 0.1198 0.1198
Trichomonas vaginalis conserved hypothetical protein 0.002 0.1198 1
Plasmodium vivax unspecified product 0.0006 0 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0006 0 0.5
Plasmodium vivax cyclophilin, putative 0.0006 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Leishmania major glutaminyl cyclase, putative 0.002 0.1198 1
Onchocerca volvulus 0.0062 0.4733 0.4733
Toxoplasma gondii peptidase, M28 family protein 0.002 0.1198 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Mycobacterium tuberculosis Conserved protein 0.002 0.1198 1
Onchocerca volvulus Fxna peptidase homolog 0.002 0.1198 0.1198
Plasmodium vivax cyclophilin, putative 0.0006 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.002 0.1198 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.002 0.1198 0.1198
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0006 0 0.5
Entamoeba histolytica peptidyl prolyl cis-trans isomerase, putative 0.0006 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Onchocerca volvulus Fxna peptidase homolog 0.002 0.1198 0.1198
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0006 0 0.5
Onchocerca volvulus Fxna peptidase homolog 0.002 0.1198 0.1198
Loa Loa (eye worm) hypothetical protein 0.0125 1 1
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.002 0.1198 1
Trypanosoma brucei glutaminyl cyclase, putative 0.002 0.1198 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.1198 0.1198
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0125 1 1
Giardia lamblia Peptidyl-prolyl cis-trans isomerase B precursor 0.0006 0 0.5
Brugia malayi leucyl aminopeptidase 0.002 0.1198 0.1198
Plasmodium vivax cyclophilin, putative 0.0006 0 0.5
Mycobacterium leprae Probable peptidyl-prolyl cis-trans isomerase B PpiB (Cyclopphilin) (Ppiase) (Rotamase) (Peptidylprolyl isomerase) 0.0006 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.002 0.1198 1
Loa Loa (eye worm) hypothetical protein 0.002 0.1198 0.1198
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.002 0.1198 1
Onchocerca volvulus 0.002 0.1198 0.1198
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.002 0.1198 0.1198
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0125 1 1
Plasmodium vivax cyclophilin, putative 0.0006 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0125 1 1
Plasmodium vivax cyclophilin, putative 0.0006 0 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.002 0.1198 1
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0006 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0006 0 0.5
Mycobacterium leprae Probable peptidyl-prolyl cis-trans isomerase PpiA (PPIase A) (Rotamase A) 0.0006 0 0.5
Schistosoma mansoni Fxna peptidase (M28 family) 0.002 0.1198 0.1198
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.002 0.1198 0.1198
Loa Loa (eye worm) hypothetical protein 0.002 0.1198 0.1198
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0006 0 0.5
Brugia malayi FXNA 0.002 0.1198 0.1198
Loa Loa (eye worm) hypothetical protein 0.002 0.1198 0.1198
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.002 0.1198 0.1198
Plasmodium vivax peptidyl-prolyl cis-trans isomerase 11, putative 0.0006 0 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.002 0.1198 0.1198
Leishmania major hypothetical protein, conserved 0.002 0.1198 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0006 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.4 ug injection-1 Antiovulatory activity on proestrus was measured by administering as a solution in 50% propylene glycol / 0.9% saline in rat ChEMBL. 2447279

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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