Detailed information for compound 18713

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.563 | Formula: C28H32F2N2O
  • H donors: 1 H acceptors: 1 LogP: 5.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)(C1CCN(CC1)CCCN(c1ccccc1)C)O
  • InChi: 1S/C28H32F2N2O/c1-31(27-6-3-2-4-7-27)18-5-19-32-20-16-24(17-21-32)28(33,22-8-12-25(29)13-9-22)23-10-14-26(30)15-11-23/h2-4,6-15,24,33H,5,16-21H2,1H3
  • InChiKey: PAHNNYRPOLHPPG-UHFFFAOYSA-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
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0056 0.0469 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0121 0.0152
Schistosoma mansoni hypothetical protein 0.0165 0.2692 0.5349
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0056 0.0469 0.5
Schistosoma mansoni immunophilin 0.0056 0.0469 0.0351
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0056 0.0469 0.5
Echinococcus multilocularis calpain A 0.0055 0.0452 0.0335
Trichomonas vaginalis fk506-binding protein, putative 0.0056 0.0469 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0056 0.0469 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0312 0.0391
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0452 0.0314
Leishmania major fk506-binding protein 1-like protein 0.0056 0.0469 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0056 0.0469 0.5
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.01 0.1365 0.1087
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0056 0.0469 0.5
Echinococcus multilocularis fk506 binding protein 0.0056 0.0469 0.0352
Loa Loa (eye worm) calpain family protein 1 0.0053 0.0404 0.0505
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0056 0.0469 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0056 0.0469 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.0404 0.0205
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.0469 0.0352
Schistosoma mansoni hypothetical protein 0.0165 0.2692 0.5349
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0056 0.0469 0.5
Loa Loa (eye worm) calpain family protein 1 0.0039 0.0121 0.0152
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0056 0.0469 0.5
Schistosoma mansoni immunophilin 0.0056 0.0469 0.0351
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0056 0.0469 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0404 0.0505
Echinococcus multilocularis geminin 0.0165 0.2692 0.2602
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0056 0.0469 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.0282 0.0353
Echinococcus granulosus geminin 0.0165 0.2692 0.2456
Loa Loa (eye worm) hypothetical protein 0.0426 0.7994 1
Brugia malayi Subtilase family protein 0.0267 0.476 1
Loa Loa (eye worm) subtilase 0.0267 0.476 0.5955
Loa Loa (eye worm) hypothetical protein 0.0426 0.7994 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0056 0.0469 0.0351
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0056 0.0469 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0056 0.0469 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0048 0.0312 0.0193
Loa Loa (eye worm) FKBP5 protein 0.0056 0.0469 0.0586
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0056 0.0469 0.0161
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0055 0.0452 0.0144
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0056 0.0469 0.0161
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0056 0.0469 0.5
Onchocerca volvulus 0.0033 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0056 0.0469 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0056 0.0469 0.0149
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0525 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.0452 0.0314
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0056 0.0469 0.0586
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.01 0.1365 0.1259
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.0452 0.0335
Trichomonas vaginalis immunophilin, putative 0.0056 0.0469 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0056 0.0469 0.0149
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0267 0.476 1
Echinococcus granulosus calpain A 0.0055 0.0452 0.0144
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0056 0.0469 0.5

Activities

Activity type Activity value Assay description Source Reference
PFA (functional) 0 mg kg-1 Oral antiallergy activity in the passive foot anaphylaxis (PFA) model of rat, at a dose of 10 (mg/kg); Activity between positive and negative control groups ChEMBL. 2562852
PFA (functional) 0 mg kg-1 Oral antiallergy activity in the passive foot anaphylaxis (PFA) model of rat, at a dose of 3.16 (mg/kg); Activity between positive and negative control groups ChEMBL. 2562852
PFA (functional) 0 mg kg-1 Oral antiallergy activity in the passive foot anaphylaxis (PFA) model of rat, at a dose of 1.0 (mg/kg); not significantly different from negative control group ChEMBL. 2562852

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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