Detailed information for compound 165680

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 296.534 | Formula: C19H40N2
  • H donors: 0 H acceptors: 0 LogP: 5.94 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC1(CCCCC)CCN(C1)CCCN(C)C
  • InChi: 1S/C19H40N2/c1-5-7-9-12-19(13-10-8-6-2)14-17-21(18-19)16-11-15-20(3)4/h5-18H2,1-4H3
  • InChiKey: WCJOPHMYUFELPX-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
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1535 0.7457 1
Echinococcus multilocularis dihydrofolate reductase 0.1535 0.7457 1
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0162 0.0287 0.0385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2022 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1535 0.7457 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2022 1 0.5
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0735 0.3277 0.4171
Onchocerca volvulus 0.023 0.0642 0.0773
Loa Loa (eye worm) thymidylate synthase 0.1435 0.6935 0.925
Loa Loa (eye worm) dihydrofolate reductase 0.1535 0.7457 1
Mycobacterium tuberculosis Hypothetical protein 0.0683 0.3005 0.4031
Brugia malayi thymidylate synthase 0.1435 0.6935 0.925
Brugia malayi hypothetical protein 0.0683 0.3005 0.3605
Chlamydia trachomatis dihydrofolate reductase 0.1535 0.7457 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0683 0.3005 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0735 0.3277 0.4171
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2022 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.1435 0.6935 0.9272
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1535 0.7457 1
Schistosoma mansoni dihydrofolate reductase 0.1535 0.7457 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2022 1 0.5
Onchocerca volvulus 0.1435 0.6935 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1435 0.6935 0.93
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2022 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1435 0.6935 0.9272
Brugia malayi dihydrofolate reductase family protein 0.1535 0.7457 1
Brugia malayi Dihydrofolate reductase 0.1535 0.7457 1
Onchocerca volvulus 0.0162 0.0287 0.0253
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0735 0.3277 1
Echinococcus granulosus dihydrofolate reductase 0.1535 0.7457 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.19 Adjuvant arthritic rat activity determined with respect to spirogermanium at a dose of 30 mg/kg ChEMBL. 2146392
AUC (ADMET) = 48 Suppressor cell activity of the compound was measured as area under curve(AUC) in normal rats by a splenic cell coculture assay at a dose of 30 mg/kg ChEMBL. 2146392
Survival (functional) = 8 Total starting number of animals upon administration at a dose of 30 mg/kg; 8/8 ChEMBL. 2146392

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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