Detailed information for compound 1048933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.427 | Formula: C22H22FN3O3
  • H donors: 0 H acceptors: 1 LogP: 3.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1occ(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C22H22FN3O3/c23-18-4-2-17(3-5-18)22-24-19(14-27-22)13-26-9-7-25(8-10-26)12-16-1-6-20-21(11-16)29-15-28-20/h1-6,11,14H,7-10,12-13,15H2
  • InChiKey: FMKCROFBZHUVCK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 tuberculosis Putative ferredoxin reductase 0.0105 0.4655 0.8342
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.3779 0.3779
Brugia malayi Thioredoxin reductase 0.0046 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.0157 0.8405 0.8405
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0077 0.2687 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3779 0.4602
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.5493 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0618 0.0618
Echinococcus granulosus lysosomal alpha glucosidase 0.0179 1 1
Brugia malayi glutathione reductase 0.0046 0.0439 0.0439
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.5493 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0077 0.2687 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0179 1 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0077 0.2687 0.2687
Echinococcus multilocularis muscleblind protein 1 0.0157 0.8405 0.8405
Brugia malayi Muscleblind-like protein 0.0157 0.8405 0.8405
Leishmania major trypanothione reductase 0.0046 0.0439 0.1635
Loa Loa (eye worm) hypothetical protein 0.0048 0.0618 0.0618
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0077 0.2687 0.2687
Onchocerca volvulus 0.0104 0.4581 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.3779 0.3779
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0439 0.0439
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0077 0.2687 0.2687
Loa Loa (eye worm) hypothetical protein 0.0157 0.8405 0.8405
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.4655 0.8342
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.3779 0.3779
Schistosoma mansoni alpha-glucosidase 0.0154 0.821 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3779 0.4602
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0077 0.2687 0.2687
Loa Loa (eye worm) glutathione reductase 0.0046 0.0439 0.0439
Echinococcus multilocularis lysosomal alpha glucosidase 0.0179 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0077 0.2687 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0439 0.1635
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0618 0.0618
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.4655 0.8342
Echinococcus granulosus muscleblind protein 0.0157 0.8405 0.8405
Echinococcus multilocularis lysosomal alpha glucosidase 0.0179 1 1
Trypanosoma brucei trypanothione reductase 0.0046 0.0439 0.1635
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0077 0.2687 1
Mycobacterium tuberculosis Probable reductase 0.0105 0.4655 0.8342
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0077 0.2687 0.3273
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0077 0.2687 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0077 0.2687 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.5493 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0077 0.2687 0.2687
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.5493 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0618 0.0618
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0439 0.0439
Toxoplasma gondii thioredoxin reductase 0.0046 0.0439 0.1635
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0077 0.2687 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0439 0.0439
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.3779 0.3779
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0077 0.2687 1
Schistosoma mansoni alpha-glucosidase 0.0154 0.821 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0077 0.2687 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.4655 0.8342
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0077 0.2687 0.2687
Echinococcus multilocularis muscleblind protein 0.0157 0.8405 0.8405
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0077 0.2687 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3779 0.4602
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.3779 0.3779
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.4655 0.8342
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.3779 0.3779

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -23 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.