Detailed information for compound 2078005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.44 | Formula: C22H25F3N2O4
  • H donors: 1 H acceptors: 3 LogP: 1.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)OC1COC2(C1)CCN(CC2)Cc1ccccn1.OC(=O)C(F)(F)F
  • InChi: 1S/C20H24N2O2.C2HF3O2/c1-2-7-18(8-3-1)24-19-14-20(23-16-19)9-12-22(13-10-20)15-17-6-4-5-11-21-17;3-2(4,5)1(6)7/h1-8,11,19H,9-10,12-16H2;(H,6,7)
  • InChiKey: IZUNFMQLPXSEBK-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0491
Chlamydia trachomatis dihydrofolate reductase 0.0522 0.0501 1
Brugia malayi thymidylate synthase 0.7619 0.7531 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.7896 0.7806 1
Trichomonas vaginalis conserved hypothetical protein 0.3625 0.3575 1
Entamoeba histolytica thymidine kinase, putative 0.0195 0.0177 1
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0019 0.0003 0.0001
Brugia malayi Carboxylesterase family protein 0.0049 0.0032 0.0041
Brugia malayi Dihydrofolate reductase 0.0522 0.0501 0.0663
Brugia malayi dihydrofolate reductase family protein 0.0522 0.0501 0.0663
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0139 0.0122 1
Trichomonas vaginalis thymidylate kinase, putative 0.0139 0.0122 0.0335
Echinococcus multilocularis acetylcholinesterase 0.0049 0.0032 0.0041
Leishmania major thymidylate kinase-like protein 0.0139 0.0122 0.0154
Echinococcus multilocularis carboxylesterase 5A 0.0049 0.0032 0.0041
Echinococcus granulosus thymidylate kinase 0.0139 0.0122 0.0159
Schistosoma mansoni dihydrofolate reductase 0.0522 0.0501 0.0665
Echinococcus granulosus acetylcholinesterase 0.0049 0.0032 0.0041
Trypanosoma brucei RNA helicase, putative 0.0532 0.0511 0.0652
Giardia lamblia Telomerase catalytic subunit 0.002 0.0004 0.0105
Leishmania major thymidine kinase, putative 0.0195 0.0177 0.0225
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.7619 0.7531 0.7501
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.7619 0.7531 1
Trypanosoma brucei thymidylate kinase, putative 0.0139 0.0122 0.0154
Trypanosoma cruzi thymidine kinase, putative 0.0195 0.0177 0.0225
Plasmodium vivax thymidylate kinase, putative 0.0139 0.0122 0.0151
Plasmodium vivax DNA polymerase alpha, putative 0.0035 0.0018 0.0019
Leishmania major telomerase reverse transcriptase, putative 0.002 0.0004 0.0002
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0054 0.0038 0.0047
Leishmania major hypothetical protein, conserved 0.0054 0.0038 0.0047
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.7896 0.7806 1
Echinococcus multilocularis thymidylate synthase 0.7619 0.7531 1
Schistosoma mansoni beta-14-galactosyltransferase 0.0051 0.0034 0.0045
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0054 0.0038 0.0047
Schistosoma mansoni hypothetical protein 0.0532 0.0511 0.0678
Toxoplasma gondii thymidylate kinase 0.0139 0.0122 0.0154
Echinococcus multilocularis dihydrofolate reductase 0.0522 0.0501 0.0663
Echinococcus multilocularis Metazoa galactosyltransferase 0.0051 0.0034 0.0043
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.7896 0.7806 1
Toxoplasma gondii RNA-directed DNA polymerase 0.002 0.0004 0.0002
Brugia malayi hypothetical protein 0.3625 0.3575 0.4745
Mycobacterium ulcerans thymidylate synthase 0.7619 0.7531 0.7501
Echinococcus granulosus dihydrofolate reductase 0.0522 0.0501 0.0663
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 1.0111 1 1
Schistosoma mansoni thymidylate kinase 0.0139 0.0122 0.0161
Echinococcus granulosus thymidylate synthase 0.7619 0.7531 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0032 0.0043
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.0033
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.7896 0.7806 1
Echinococcus granulosus Metazoa galactosyltransferase 0.0051 0.0034 0.0043
Trichomonas vaginalis thymidylate kinase, putative 0.0139 0.0122 0.0335
Trypanosoma brucei thymidylate kinase, putative 0.0139 0.0122 0.0154
Onchocerca volvulus Putative thymidylate kinase 0.0139 0.0122 0.0159
Trichomonas vaginalis DNA polymerase II, putative 0.0019 0.0003 0.0002
Echinococcus multilocularis Ribosomal protein L34a 0.0037 0.0021 0.0026
Loa Loa (eye worm) hypothetical protein 0.0059 0.0042 0.0013
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0139 0.0122 0.0015
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0008 0.0008
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.7619 0.7531 0.7505
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0024 0.0008 0.0008
Onchocerca volvulus 0.7619 0.7531 1
Echinococcus granulosus Ribosomal protein L34a 0.0037 0.0021 0.0026
Loa Loa (eye worm) dihydrofolate reductase 0.0522 0.0501 0.0624
Brugia malayi Carboxylesterase family protein 0.0049 0.0032 0.0041
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0019 0.0003 0.0001
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.002 0.0004 0.0002
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0491
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0522 0.0501 0.0398
Mycobacterium tuberculosis Hypothetical protein 0.3625 0.3575 0.3505
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0008 0.0008
Brugia malayi Galactosyltransferase family protein 0.0051 0.0034 0.0043
Schistosoma mansoni phosphoglucomutase 0.0018 0.0002 0.0002
Brugia malayi thymidylate kinase 0.0139 0.0122 0.0159
Echinococcus multilocularis Metazoa galactosyltransferase 0.0043 0.0026 0.0033
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0491
Trypanosoma brucei telomerase reverse transcriptase 0.002 0.0004 0.0002
Loa Loa (eye worm) thymidylate kinase 0.0139 0.0122 0.0119
Echinococcus multilocularis acetylcholinesterase 0.0049 0.0032 0.0041
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0035 0.0018 0.0021
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0019 0.0003 0.0001
Trypanosoma brucei thymidine kinase 0.0195 0.0177 0.0225
Mycobacterium ulcerans FAD-dependent thymidylate synthase 1.0111 1 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.002 0.0004 0.0002
Echinococcus granulosus acetylcholinesterase 0.0049 0.0032 0.0041
Echinococcus multilocularis thymidylate kinase 0.0139 0.0122 0.0159
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.3625 0.3575 0.4578
Giardia lamblia Thymidine kinase 0.0195 0.0177 1
Trypanosoma cruzi thymidylate kinase, putative 0.0139 0.0122 0.0154
Echinococcus granulosus carboxylesterase 5A 0.0049 0.0032 0.0041
Schistosoma mansoni beta-14-galactosyltransferase 0.0051 0.0034 0.0045
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0008 0.0008
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.0033
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0059 0.0042 0.0054
Schistosoma mansoni hypothetical protein 0.0139 0.0122 0.0161
Brugia malayi Telomerase reverse transcriptase 0.0052 0.0036 0.0045
Brugia malayi DNA polymerase alpha catalytic subunit 0.0035 0.0018 0.0022
Trypanosoma brucei unspecified product 0.0024 0.0008 0.0008
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0522 0.0501 0.0384
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0079 0.0062 0.008
Schistosoma mansoni thymidylate kinase 0.0139 0.0122 0.0161
Schistosoma mansoni phosphoglucomutase 0.0018 0.0002 0.0002
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.7896 0.7806 1
Giardia lamblia CDC8 0.0139 0.0122 0.6829
Loa Loa (eye worm) thymidylate synthase 0.7619 0.7531 1
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.0035
Trypanosoma cruzi thymidine kinase, putative 0.0195 0.0177 0.0225
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0019 0.0003 0.0002
Leishmania major dihydrofolate reductase-thymidylate synthase 0.7896 0.7806 1
Giardia lamblia DNA polymerase alpha subunit A 0.0036 0.002 0.1035
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0522 0.0501 0.0384
Treponema pallidum thymidylate kinase (tmk) 0.0139 0.0122 1
Schistosoma mansoni phosphoglucomutase 0.0018 0.0002 0.0002
Plasmodium falciparum thymidylate kinase 0.0139 0.0122 0.0151
Loa Loa (eye worm) galactosyltransferase 0.0051 0.0034 0.0002
Trypanosoma cruzi thymidylate kinase, putative 0.0139 0.0122 0.0154

Activities

No activities found for this compound.

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.