Detailed information for compound 221640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 678.818 | Formula: C36H50N6O7
  • H donors: 7 H acceptors: 7 LogP: 1.72 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: C=CCN(C(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccc(cc1)N)C)C)Cc1ccc(cc1)O)CC=C
  • InChi: 1S/C36H50N6O7/c1-7-17-42(18-8-2)31(21-26-11-15-28(43)16-12-26)35(47)39-23(5)32(44)38-24(6)33(45)40-29(20-25-9-13-27(37)14-10-25)34(46)41-30(36(48)49)19-22(3)4/h7-16,22-24,29-31,43H,1-2,17-21,37H2,3-6H3,(H,38,44)(H,39,47)(H,40,45)(H,41,46)(H,48,49)/t23?,24?,29-,30-,31?/m0/s1
  • InChiKey: CXWRFRULGWJEKG-XUMVWIJUSA-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
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0076 0.0542 0.0152
Schistosoma mansoni immunophilin 0.0554 0.7946 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0209 0.2596 1
Onchocerca volvulus 0.0076 0.0542 1
Echinococcus multilocularis fk506 binding protein 0.0554 0.7946 0.8678
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0554 0.7946 0.8678
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0209 0.2596 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0628 0.9094 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0076 0.0542 0.0682
Trichomonas vaginalis fk506-binding protein, putative 0.0554 0.7946 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0554 0.7946 0.8678
Schistosoma mansoni immunophilin 0.0478 0.6764 0.8504
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0076 0.0542 0.0682
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0076 0.0542 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0554 0.7946 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0076 0.0542 0.0152
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0554 0.7946 1
Onchocerca volvulus 0.0076 0.0542 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0076 0.0542 0.0613
Leishmania major fk506-binding protein 1-like protein 0.0554 0.7946 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0554 0.7946 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0554 0.7946 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0554 0.7946 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0554 0.7946 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0478 0.6764 0.7317
Schistosoma mansoni fk506 binding protein 0.0076 0.0542 0.0628
Loa Loa (eye worm) hypothetical protein 0.0478 0.6764 0.8513
Trichomonas vaginalis immunophilin, putative 0.0554 0.7946 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0554 0.7946 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0076 0.0542 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0554 0.7946 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0554 0.7946 1
Loa Loa (eye worm) FKBP5 protein 0.0554 0.7946 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0076 0.0542 0.5
Echinococcus granulosus FK506 binding protein 2 0.0076 0.0542 0.0152
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0554 0.7946 0.8678
Schistosoma mansoni immunophilin 0.0554 0.7946 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0554 0.7946 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0542 0.0682
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0554 0.7946 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0554 0.7946 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0076 0.0542 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0478 0.6764 0.7317
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0076 0.0542 0.0613
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0076 0.0542 0.0682
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0554 0.7946 1
Echinococcus granulosus tm gpcr rhodopsin 0.0628 0.9094 1
Loa Loa (eye worm) matrixin family protein 0.0045 0.0058 0.0073
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0554 0.7946 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0554 0.7946 1
Schistosoma mansoni hypothetical protein 0.0076 0.0542 0.0628
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0554 0.7946 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0554 0.7946 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0554 0.7946 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0554 0.7946 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0076 0.0542 0.0613
Echinococcus multilocularis 0.0076 0.0542 0.0152
Leishmania major peptidylprolyl isomerase-like protein 0.0554 0.7946 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1394 nM Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand. ChEMBL. 11052799
IC50 (binding) = 87700 nM Binding affinity was measured in cloned Opioid receptor mu 1 expressed in CHO cells using [3H]- DAMGO as radioligand. ChEMBL. 11052799
Ratio (binding) = 63 Ratio of IC50 against mu opioid receptor to that of delta opioid receptor ChEMBL. 11052799

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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